tert-butyl-[2-[(1S)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]azanium

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

	Common Name	tert-butyl-[2-[(1S)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]azanium	English Name	tert-butyl-[2-[(1S)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]azanium
	CAS NO.	N/A	Molecular Weight	357.4
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₁₉H₂₅N₄O₃+	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

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

Molecular Formula	C19H25N4O3+
Molecular Weight	357.4
Exact Mass	357.19266567
LogP	1.80
Standard SMILES	CC(C)(C)[NH2+]CC(=O)N1CCn2cccc2C1c1ccc([N+](=O)[O-])cc1
Canonical SMILES	CC(C)(C)[NH2+]CC(=O)N1CCN2C=CC=C2C1C3=CC=C(C=C3)[N+](=O)[O-]
Isomeric SMILES	CC(C)(C)[NH2+]CC(=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/p+1/t18-/m0/s1
Standard InChI Key	CLUYBAFBFMICEG-SFHVURJKSA-O
Compound Complexity	520.00
computational chemistry	Hydrogen Bond Acceptor Count：3 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：357.19266567