methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate

C16H16ClNO4 — CID 102297519

IUPACmethyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C#N)[C@H](O)CC[C@@H](C=O)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C16H16ClNO4/c1-22-15(21)16(9-18)13(20)6-5-11(8-19)14(16)10-3-2-4-12(17)7-10/h2-4,7-8,11,13-14,20H,5-6H2,1H3/t11-,13+,14-,16-/m0/s1
InChIKeyMYEPIROSCHMYMQ-AEIGPULVSA-N
MW321.76 g/mol
LogP2.08
Rot. Bonds3

About methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate

methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate (PubChem CID 102297519) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate
PubChem CID102297519
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Namemethyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C#N)[C@H](O)CC[C@@H](C=O)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C16H16ClNO4/c1-22-15(21)16(9-18)13(20)6-5-11(8-19)14(16)10-3-2-4-12(17)7-10/h2-4,7-8,11,13-14,20H,5-6H2,1H3/t11-,13+,14-,16-/m0/s1
InChIKeyMYEPIROSCHMYMQ-AEIGPULVSA-N
XLogP2.08
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate with MolForge

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Related Compounds

2-(3-chlorophenyl)cyclobutane-1-carbaldehyde
CID 105448643
methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate
CID 67256593
dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate
CID 139267485
ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102570027
(1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile
CID 124675700
methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate
CID 166439618
(1R,2S,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile
CID 95166564
(1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile
CID 95166566
tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 175916101
methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 24795943
methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate
CID 117035077
tert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate
CID 59249407

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate (CID 102297519) is methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate is COC(=O)[C@@]1(C#N)[C@H](O)CC[C@@H](C=O)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate?
The InChIKey is MYEPIROSCHMYMQ-AEIGPULVSA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-22-15(21)16(9-18)13(20)6-5-11(8-19)14(16)10-3-2-4-12(17)7-10/h2-4,7-8,11,13-14,20H,5-6H2,1H3/t11-,13+,14-,16-/m0/s1.
What are the key properties of methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate?
methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate has a molecular weight of 321.76 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 102297519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).