(1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H16FNO3 — CID 104962361

IUPAC(1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C15H16FNO3/c1-17(11-6-4-5-10(16)9-11)14(18)12-7-2-3-8-13(12)15(19)20/h2-6,9,12-13H,7-8H2,1H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyLXQQLDONUCRTLL-OLZOCXBDSA-N
MW277.29 g/mol
LogP2.46
Rot. Bonds3

About (1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962361) has the molecular formula C15H16FNO3 and a molecular weight of 277.29 g/mol. Its IUPAC name is (1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962361
Molecular FormulaC15H16FNO3
Molecular Weight277.29 g/mol
Exact Mass277.11
IUPAC Name(1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C15H16FNO3/c1-17(11-6-4-5-10(16)9-11)14(18)12-7-2-3-8-13(12)15(19)20/h2-6,9,12-13H,7-8H2,1H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyLXQQLDONUCRTLL-OLZOCXBDSA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic 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

(1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107734001
3-[(3-fluorophenyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550637
(1S,6R)-6-[(3-methoxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962351
3-[(3-fluorophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783681
(1R,2S)-1-N,2-N-dimethyl-1-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
CID 92533966
N-(3-fluorophenyl)-N,5-dimethylpiperazine-2-carboxamide
CID 63103326
4-[[(3-fluorophenyl)-methylcarbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 79216576
1-[(3-fluorophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782431
(2R)-N-(3-fluorophenyl)-N-methylpiperidine-2-carboxamide
CID 103808642
1-[(3-fluorophenyl)-methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106744236
(1S,6R)-6-[1-(3-fluorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103710105
2-[(3-fluorophenyl)-methylsulfamoyl]cyclopentane-1-carboxylic acid
CID 103342897

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962361) is (1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1cccc(F)c1.
What is the InChIKey of (1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LXQQLDONUCRTLL-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-17(11-6-4-5-10(16)9-11)14(18)12-7-2-3-8-13(12)15(19)20/h2-6,9,12-13H,7-8H2,1H3,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 277.29 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(3-fluorophenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).