(1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid

C13H13NO3 — CID 18657670

IUPAC(1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid
SMILESO=C(N[C@@H]1C=C[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C13H13NO3/c15-12(9-4-2-1-3-5-9)14-11-7-6-10(8-11)13(16)17/h1-7,10-11H,8H2,(H,14,15)(H,16,17)/t10-,11+/m0/s1
InChIKeyFVMBTQKZBCLKJS-WDEREUQCSA-N
MW231.25 g/mol
LogP1.45
Rot. Bonds3

About (1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid

(1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid (PubChem CID 18657670) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid
PubChem CID18657670
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid
SMILESO=C(N[C@@H]1C=C[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C13H13NO3/c15-12(9-4-2-1-3-5-9)14-11-7-6-10(8-11)13(16)17/h1-7,10-11H,8H2,(H,14,15)(H,16,17)/t10-,11+/m0/s1
InChIKeyFVMBTQKZBCLKJS-WDEREUQCSA-N
XLogP1.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209780
4-[(3-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209105
4-[(2-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209654
4-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 79192506
4-[(6-chloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209667
4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79208530
4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209119
4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 107997987
4-[(4-fluoro-3-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79210093
4-[(4-amino-3-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79216940
4-[(3-chloro-4-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 82875478
4-[(2,6-dimethoxybenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79191926

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid (CID 18657670) is (1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid is O=C(N[C@@H]1C=C[C@H](C(=O)O)C1)c1ccccc1.
What is the InChIKey of (1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid?
The InChIKey is FVMBTQKZBCLKJS-WDEREUQCSA-N. The full InChI is InChI=1S/C13H13NO3/c15-12(9-4-2-1-3-5-9)14-11-7-6-10(8-11)13(16)17/h1-7,10-11H,8H2,(H,14,15)(H,16,17)/t10-,11+/m0/s1.
What are the key properties of (1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid?
(1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 18657670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).