methyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate

C16H16ClNO3 — CID 10063718

IUPACmethyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C#N)[C@@H](Cl)CC=C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C16H16ClNO3/c1-20-12-8-6-11(7-9-12)13-4-3-5-14(17)16(13,10-18)15(19)21-2/h3-4,6-9,13-14H,5H2,1-2H3/t13-,14-,16?/m0/s1
InChIKeyCHVSMTWQTYKKJL-ADTLFGHVSA-N
MW305.76 g/mol
LogP3.03
Rot. Bonds3

About methyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate

methyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate (PubChem CID 10063718) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is methyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate
PubChem CID10063718
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Namemethyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C#N)[C@@H](Cl)CC=C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C16H16ClNO3/c1-20-12-8-6-11(7-9-12)13-4-3-5-14(17)16(13,10-18)15(19)21-2/h3-4,6-9,13-14H,5H2,1-2H3/t13-,14-,16?/m0/s1
InChIKeyCHVSMTWQTYKKJL-ADTLFGHVSA-N
XLogP3.03
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate 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

cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate
CID 10357603
(2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile
CID 823068
methyl (1R,2S,3R,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124824402
methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 40909641
methyl 3-cyano-1-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 3741729
ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124745777
(1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide
CID 15339395
methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 24795943
dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate
CID 101424727
ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324
methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate
CID 138975739
methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate
CID 102264444

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate (CID 10063718) is methyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate is COC(=O)C1(C#N)[C@@H](Cl)CC=C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is CHVSMTWQTYKKJL-ADTLFGHVSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-20-12-8-6-11(7-9-12)13-4-3-5-14(17)16(13,10-18)15(19)21-2/h3-4,6-9,13-14H,5H2,1-2H3/t13-,14-,16?/m0/s1.
What are the key properties of methyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate?
methyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 305.76 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10063718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).