(3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide

C12H14N4O4 — CID 174398302

IUPAC(3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCN(Cc2ccc(N)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H14N4O4/c13-9-2-1-7(5-10(9)16(19)20)6-15-4-3-8(11(14)17)12(15)18/h1-2,5,8H,3-4,6,13H2,(H2,14,17)/t8-/m0/s1
InChIKeyJQTWTHIXJYUZOQ-QMMMGPOBSA-N
MW278.27 g/mol
LogP0.01
Rot. Bonds4

About (3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide

(3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 174398302) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is (3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID174398302
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name(3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCN(Cc2ccc(N)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H14N4O4/c13-9-2-1-7(5-10(9)16(19)20)6-15-4-3-8(11(14)17)12(15)18/h1-2,5,8H,3-4,6,13H2,(H2,14,17)/t8-/m0/s1
InChIKeyJQTWTHIXJYUZOQ-QMMMGPOBSA-N
XLogP0.01
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62207713
(3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one
CID 20680709
1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681747
(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 20680552
1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 140665359
3-[(4-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 62207137
1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione
CID 79506167
4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline
CID 63971044
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
(1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68539647

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide (CID 174398302) is (3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide is NC(=O)[C@@H]1CCN(Cc2ccc(N)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of (3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is JQTWTHIXJYUZOQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N4O4/c13-9-2-1-7(5-10(9)16(19)20)6-15-4-3-8(11(14)17)12(15)18/h1-2,5,8H,3-4,6,13H2,(H2,14,17)/t8-/m0/s1.
What are the key properties of (3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
(3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 278.27 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 174398302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).