2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid

C20H21N3O5 — CID 119196821

IUPAC2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O5/c24-19(25)14-22(13-15-6-2-1-3-7-15)20(26)16-8-9-17(18(12-16)23(27)28)21-10-4-5-11-21/h1-3,6-9,12H,4-5,10-11,13-14H2,(H,24,25)
InChIKeyRSWXVWCQUAKNET-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.92
Rot. Bonds7

About 2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid

2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid (PubChem CID 119196821) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid
PubChem CID119196821
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O5/c24-19(25)14-22(13-15-6-2-1-3-7-15)20(26)16-8-9-17(18(12-16)23(27)28)21-10-4-5-11-21/h1-3,6-9,12H,4-5,10-11,13-14H2,(H,24,25)
InChIKeyRSWXVWCQUAKNET-UHFFFAOYSA-N
XLogP2.92
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 37429795
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
N-[(3-fluorophenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27827297
4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide
CID 7494622
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 31326875
2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
CID 119346119
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46401358
N-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide
CID 112794177
2-methyl-3-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119228109
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27332271

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid?
The IUPAC name of 2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid (CID 119196821) is 2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid is O=C(O)CN(Cc1ccccc1)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid?
The InChIKey is RSWXVWCQUAKNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-19(25)14-22(13-15-6-2-1-3-7-15)20(26)16-8-9-17(18(12-16)23(27)28)21-10-4-5-11-21/h1-3,6-9,12H,4-5,10-11,13-14H2,(H,24,25).
What are the key properties of 2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid?
2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid has a molecular weight of 383.40 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid is sourced from PubChem (CID 119196821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).