2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid

C17H21N3O5 — CID 119202612

IUPAC2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C17H21N3O5/c1-11(17(22)23)19(13-5-6-13)16(21)12-4-7-14(15(10-12)20(24)25)18-8-2-3-9-18/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3,(H,22,23)
InChIKeyXMJSFRPYOIGMFP-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.27
Rot. Bonds6

About 2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid

2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid (PubChem CID 119202612) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
PubChem CID119202612
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C17H21N3O5/c1-11(17(22)23)19(13-5-6-13)16(21)12-4-7-14(15(10-12)20(24)25)18-8-2-3-9-18/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3,(H,22,23)
InChIKeyXMJSFRPYOIGMFP-UHFFFAOYSA-N
XLogP2.27
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.27
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'}

Analyze 2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-N-(4-methylcyclohexyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55594956
2-methyl-3-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119228109
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
N-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide
CID 112794177
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 7111259
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 9045869
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55561209
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid (CID 119202612) is 2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid is CC(C(=O)O)N(C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid?
The InChIKey is XMJSFRPYOIGMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-11(17(22)23)19(13-5-6-13)16(21)12-4-7-14(15(10-12)20(24)25)18-8-2-3-9-18/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3,(H,22,23).
What are the key properties of 2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid?
2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid has a molecular weight of 347.37 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 119202612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).