2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid

C13H16N2O4 — CID 119994912

IUPAC2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H16N2O4/c1-9(13(16)17)14(11-6-7-11)8-10-4-2-3-5-12(10)15(18)19/h2-5,9,11H,6-8H2,1H3,(H,16,17)
InChIKeyHRJXECOQKADNFG-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.03
Rot. Bonds6

About 2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid

2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid (PubChem CID 119994912) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid
PubChem CID119994912
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H16N2O4/c1-9(13(16)17)14(11-6-7-11)8-10-4-2-3-5-12(10)15(18)19/h2-5,9,11H,6-8H2,1H3,(H,16,17)
InChIKeyHRJXECOQKADNFG-UHFFFAOYSA-N
XLogP2.03
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[cyclopropyl-[(2-nitrophenyl)methyl]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

2-[benzyl(cyclopropyl)amino]propanoic acid
CID 119134457
2-[(3-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanoic acid
CID 122082931
2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 62627251
4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid
CID 122022106
N-[(2-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
CID 71650499
(2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid
CID 11090819
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide
CID 42957856
N-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine
CID 75408181
tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 58885060
3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 60844176
2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104825944

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid (CID 119994912) is 2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid?
The InChIKey is HRJXECOQKADNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9(13(16)17)14(11-6-7-11)8-10-4-2-3-5-12(10)15(18)19/h2-5,9,11H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid?
2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 119994912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).