2-(tert-butylamino)-1-[(1S)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone

Update Time: 2025-04-25 17:03:18

	Common Name	2-(tert-butylamino)-1-[(1S)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone	English Name	2-(tert-butylamino)-1-[(1S)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
	CAS NO.	N/A	Molecular Weight	356.4
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₁₉H₂₄N₄O₃	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	2-(tert-butylamino)-1-[(1S)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone

Molecular Formula	C19H24N4O3
Molecular Weight	356.4
Exact Mass	356.18484064
LogP	1.80
Standard SMILES	CC(C)(C)NCC(=O)N1CCn2cccc2C1c1ccc([N+](=O)[O-])cc1
Canonical SMILES	CC(C)(C)NCC(=O)N1CCN2C=CC=C2C1C3=CC=C(C=C3)[N+](=O)[O-]
Isomeric SMILES	CC(C)(C)NCC(=O)N1CCN2C=CC=C2[C@@H]1C3=CC=C(C=C3)[N+](=O)[O-]
Standard InChI Identifier	InChI=1S/C19H24N4O3/c1-19(2,3)20-13-17(24)22-12-11-21-10-4-5-16(21)18(22)14-6-8-15(9-7-14)23(25)26/h4-10,18,20H,11-13H2,1-3H3/t18-/m0/s1
Standard InChI Key	CLUYBAFBFMICEG-SFHVURJKSA-N
Compound Complexity	520.00
computational chemistry	Hydrogen Bond Acceptor Count：4 Hydrogen Bond Donor Count：1 Rotatable Bond Count：4 Heavy Atom Count：26 Total Chiral Atom Count：1 Defined Chiral Atom Count：1 Undefined Chiral Atom Count：0 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：356.18484064