2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid

C13H13FN2O5 — CID 122067083

IUPAC2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1cc(F)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H13FN2O5/c1-7(13(18)19)15(9-3-4-9)12(17)10-6-8(14)2-5-11(10)16(20)21/h2,5-7,9H,3-4H2,1H3,(H,18,19)
InChIKeyOWECAKVVAFATKD-UHFFFAOYSA-N
MW296.25 g/mol
LogP1.81
Rot. Bonds5

About 2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid

2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid (PubChem CID 122067083) has the molecular formula C13H13FN2O5 and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
PubChem CID122067083
Molecular FormulaC13H13FN2O5
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1cc(F)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H13FN2O5/c1-7(13(18)19)15(9-3-4-9)12(17)10-6-8(14)2-5-11(10)16(20)21/h2,5-7,9H,3-4H2,1H3,(H,18,19)
InChIKeyOWECAKVVAFATKD-UHFFFAOYSA-N
XLogP1.81
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.81
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-(5-fluoro-2-nitrobenzoyl)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-[cyclopropyl-(5-fluoro-2-iodobenzoyl)amino]propanoic acid
CID 119203567
2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid
CID 122067377
N-cyclopropyl-N-(cyclopropylmethyl)-5-fluoro-2-nitrobenzamide
CID 63103856
5-fluoro-N-methyl-2-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119443365
2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid
CID 122067176
N-(cyclopropylmethyl)-N-ethyl-5-fluoro-2-nitrobenzamide
CID 63954339
5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide
CID 82734881
N-(1-bromopropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 104556228
5-fluoro-2-nitro-N-propan-2-yl-N-propylbenzamide
CID 60876599
N-(cyclobutylmethyl)-N-ethyl-5-fluoro-2-nitrobenzamide
CID 107398303
2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid
CID 119203138
N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide
CID 80665059

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid (CID 122067083) is 2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid is CC(C(=O)O)N(C(=O)c1cc(F)ccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid?
The InChIKey is OWECAKVVAFATKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O5/c1-7(13(18)19)15(9-3-4-9)12(17)10-6-8(14)2-5-11(10)16(20)21/h2,5-7,9H,3-4H2,1H3,(H,18,19).
What are the key properties of 2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid?
2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid has a molecular weight of 296.25 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 122067083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).