2-[(4-chloro-2,5-difluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid

C14H14ClF2NO3 — CID 82772593

IUPAC2-[(4-chloro-2,5-difluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C14H14ClF2NO3/c1-14(13(20)21)4-2-3-11(14)18-12(19)7-5-10(17)8(15)6-9(7)16/h5-6,11H,2-4H2,1H3,(H,18,19)(H,20,21)
InChIKeyARSJCWMQZGYUHE-UHFFFAOYSA-N
MW317.72 g/mol
LogP2.99
Rot. Bonds3

About 2-[(4-chloro-2,5-difluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid

2-[(4-chloro-2,5-difluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 82772593) has the molecular formula C14H14ClF2NO3 and a molecular weight of 317.72 g/mol. Its IUPAC name is 2-[(4-chloro-2,5-difluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chloro-2,5-difluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid
PubChem CID82772593
Molecular FormulaC14H14ClF2NO3
Molecular Weight317.72 g/mol
Exact Mass317.06
IUPAC Name2-[(4-chloro-2,5-difluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C14H14ClF2NO3/c1-14(13(20)21)4-2-3-11(14)18-12(19)7-5-10(17)8(15)6-9(7)16/h5-6,11H,2-4H2,1H3,(H,18,19)(H,20,21)
InChIKeyARSJCWMQZGYUHE-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-4-fluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82760189
2-[(3-fluoropyridine-4-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82760270
2-[(3,5-difluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82760834
2-[(2-chloro-4-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 106860690
2-[(2,4-dimethylbenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82759945
2-[(5-fluoro-2-hydroxybenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83211407
2-[(3,4-difluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83211631
2-[(2-hydroxy-4-methylbenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82760031
2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83212180
2-[(3,5-dihydroxybenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 107702822
2-[(4-amino-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83209773
2-[(2,6-dimethylpyridine-3-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82760107

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2,5-difluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(4-chloro-2,5-difluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid (CID 82772593) is 2-[(4-chloro-2,5-difluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-chloro-2,5-difluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(4-chloro-2,5-difluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1NC(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 2-[(4-chloro-2,5-difluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is ARSJCWMQZGYUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2NO3/c1-14(13(20)21)4-2-3-11(14)18-12(19)7-5-10(17)8(15)6-9(7)16/h5-6,11H,2-4H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-chloro-2,5-difluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid?
2-[(4-chloro-2,5-difluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 317.72 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2,5-difluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 82772593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).