2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid

C13H13FN2O5 — CID 64813719

IUPAC2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(NC1CCCC1C(=O)O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H13FN2O5/c14-9-6-7(4-5-11(9)16(20)21)12(17)15-10-3-1-2-8(10)13(18)19/h4-6,8,10H,1-3H2,(H,15,17)(H,18,19)
InChIKeyPKXVNAACFDLMRW-UHFFFAOYSA-N
MW296.25 g/mol
LogP1.72
Rot. Bonds4

About 2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid

2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 64813719) has the molecular formula C13H13FN2O5 and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
PubChem CID64813719
Molecular FormulaC13H13FN2O5
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(NC1CCCC1C(=O)O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H13FN2O5/c14-9-6-7(4-5-11(9)16(20)21)12(17)15-10-3-1-2-8(10)13(18)19/h4-6,8,10H,1-3H2,(H,15,17)(H,18,19)
InChIKeyPKXVNAACFDLMRW-UHFFFAOYSA-N
XLogP1.72
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.72
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide
CID 104957120
cis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 97234210
N-(2-cyclopropyloxolan-3-yl)-3-fluoro-4-nitrobenzamide
CID 103864653
2-[(2-fluoro-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64814525
3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80611768
2-[(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813950
trans-(1S,2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 124572084
2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 82872618
N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide
CID 79869888
4-bromo-N-[(1R,2R)-2-carbamoylcyclopentyl]-3-fluorobenzamide
CID 96519279
N-(1,2-dimethylpiperidin-4-yl)-3-fluoro-4-nitrobenzamide
CID 79005458
2-[(3-bromo-4-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 114025733

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid (CID 64813719) is 2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid is O=C(NC1CCCC1C(=O)O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is PKXVNAACFDLMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O5/c14-9-6-7(4-5-11(9)16(20)21)12(17)15-10-3-1-2-8(10)13(18)19/h4-6,8,10H,1-3H2,(H,15,17)(H,18,19).
What are the key properties of 2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 296.25 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 64813719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).