(1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate

C16H16FO4- — CID 7813744

IUPAC(1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate
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)/p-1/t13-,16-/m1/s1
InChIKeyGWPFHHJBPMLLPU-CZUORRHYSA-M
MW291.30 g/mol
LogP1.56
Rot. Bonds3

About (1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate

(1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 7813744) has the molecular formula C16H16FO4- and a molecular weight of 291.30 g/mol. Its IUPAC name is (1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate
PubChem CID7813744
Molecular FormulaC16H16FO4-
Molecular Weight291.30 g/mol
Exact Mass291.10
IUPAC Name(1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate
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)/p-1/t13-,16-/m1/s1
InChIKeyGWPFHHJBPMLLPU-CZUORRHYSA-M
XLogP1.56
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid
CID 675391
(1R,6R)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 6979036
cis-methyl (1R,2R)-1-(4-fluorobenzoyl)-2-phenylcyclopropane-1-carboxylate
CID 44557655
dimethyl 2-(4-fluorophenyl)-1-methyl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 51051192
1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 46935229
methyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 6938952
dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 101474665
methyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 132506052
cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 99989979
methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate
CID 54889652
1-fluoro-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 131128796
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate (CID 7813744) is (1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate is COC(=O)[C@]1(C(=O)[O-])CC=C(C)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is GWPFHHJBPMLLPU-CZUORRHYSA-M. 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)/p-1/t13-,16-/m1/s1.
What are the key properties of (1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate?
(1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7813744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).