2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid

C16H21N3O5 — CID 119199150

IUPAC2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C16H21N3O5/c1-3-16(2,15(21)22)17-14(20)11-6-7-12(13(10-11)19(23)24)18-8-4-5-9-18/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyGRNCIDWMUMKEQX-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.18
Rot. Bonds6

About 2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid

2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid (PubChem CID 119199150) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid
PubChem CID119199150
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C16H21N3O5/c1-3-16(2,15(21)22)17-14(20)11-6-7-12(13(10-11)19(23)24)18-8-4-5-9-18/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyGRNCIDWMUMKEQX-UHFFFAOYSA-N
XLogP2.18
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
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

4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 110878190
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111480032
N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 95775169
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride
CID 119569280
4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133354982
N-(1-ethylpiperidin-4-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30768197
N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 39862343

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid?
The IUPAC name of 2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid (CID 119199150) is 2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid is CCC(C)(NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid?
The InChIKey is GRNCIDWMUMKEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-3-16(2,15(21)22)17-14(20)11-6-7-12(13(10-11)19(23)24)18-8-4-5-9-18/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid?
2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid has a molecular weight of 335.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 119199150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).