2-[3-[(2R)-2-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-oxazole-5-carboxylic acid

Update Time: 2025-04-25 16:31:57

	Common Name	2-[3-[(2R)-2-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-oxazole-5-carboxylic acid	English Name	2-[3-[(2R)-2-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-oxazole-5-carboxylic acid
	CAS NO.	N/A	Molecular Weight	434.4
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₂H₂₄F₂N₂O₅	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	2-[3-[(2R)-2-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-oxazole-5-carboxylic acid

Molecular Formula	C22H24F2N2O5
Molecular Weight	434.4
Exact Mass	434.16532819
LogP	2.60
Standard SMILES	O=C(O)c1cnc(CCCN2C(=O)CCCC2C=CC(O)C(F)(F)c2ccccc2)o1
Canonical SMILES	C1CC(N(C(=O)C1)CCCC2=NC=C(O2)C(=O)O)C=CC(C(C3=CC=CC=C3)(F)F)O
Isomeric SMILES	C1C[C@@H](N(C(=O)C1)CCCC2=NC=C(O2)C(=O)O)/C=C/[C@@H](C(C3=CC=CC=C3)(F)F)O
Standard InChI Identifier	InChI=1S/C22H24F2N2O5/c23-22(24,15-6-2-1-3-7-15)18(27)12-11-16-8-4-10-20(28)26(16)13-5-9-19-25-14-17(31-19)21(29)30/h1-3,6-7,11-12,14,16,18,27H,4-5,8-10,13H2,(H,29,30)/b12-11+/t16-,18+/m1/s1
Standard InChI Key	DUGCTYORQDUADH-KBXJCHCYSA-N
Compound Complexity	654.00
computational chemistry	Hydrogen Bond Acceptor Count：8 Hydrogen Bond Donor Count：2 Rotatable Bond Count：9 Heavy Atom Count：31 Total Chiral Atom Count：2 Defined Chiral Atom Count：2 Undefined Chiral Atom Count：0 Total Chiral Bond Count：1 Defined Chiral Bond Count：1 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：434.16532819