(1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid

C16H17FO4 — CID 675391

IUPAC(1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)[C@@]1(C(=O)O)CC=C(C)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H17FO4/c1-10-7-8-16(14(18)19,15(20)21-2)13(9-10)11-3-5-12(17)6-4-11/h3-7,13H,8-9H2,1-2H3,(H,18,19)/t13-,16-/m0/s1
InChIKeyGWPFHHJBPMLLPU-BBRMVZONSA-N
MW292.31 g/mol
LogP2.89
Rot. Bonds3

About (1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 675391) has the molecular formula C16H17FO4 and a molecular weight of 292.31 g/mol. Its IUPAC name is (1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID675391
Molecular FormulaC16H17FO4
Molecular Weight292.31 g/mol
Exact Mass292.11
IUPAC Name(1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)[C@@]1(C(=O)O)CC=C(C)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H17FO4/c1-10-7-8-16(14(18)19,15(20)21-2)13(9-10)11-3-5-12(17)6-4-11/h3-7,13H,8-9H2,1-2H3,(H,18,19)/t13-,16-/m0/s1
InChIKeyGWPFHHJBPMLLPU-BBRMVZONSA-N
XLogP2.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-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

(1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate
CID 7813744
6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid
CID 3870186
1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid
CID 12036249
1-(hydrazinecarbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid
CID 15446010
1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 46935229
cis-methyl (1R,2R)-1-(4-fluorobenzoyl)-2-phenylcyclopropane-1-carboxylate
CID 44557655
cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 99989979
dimethyl 2-(4-fluorophenyl)-1-methyl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 51051192
1-fluoro-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 131128796
(1R,6R)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 6979036
(1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 6979035
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid (CID 675391) is (1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid is COC(=O)[C@@]1(C(=O)O)CC=C(C)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is GWPFHHJBPMLLPU-BBRMVZONSA-N. The full InChI is InChI=1S/C16H17FO4/c1-10-7-8-16(14(18)19,15(20)21-2)13(9-10)11-3-5-12(17)6-4-11/h3-7,13H,8-9H2,1-2H3,(H,18,19)/t13-,16-/m0/s1.
What are the key properties of (1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 292.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 675391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).