cis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate

C15H15NO3 — CID 86312336

IUPACcis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@](C#N)(c2ccccc2)CCC1=O
InChIInChI=1S/C15H15NO3/c1-19-14(18)12-9-15(10-16,8-7-13(12)17)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3/t12-,15-/m0/s1
InChIKeyJNUNIHDBRZOUMB-WFASDCNBSA-N
MW257.29 g/mol
LogP1.99
Rot. Bonds2

About cis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate

cis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate (PubChem CID 86312336) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is cis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate
PubChem CID86312336
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Namecis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@](C#N)(c2ccccc2)CCC1=O
InChIInChI=1S/C15H15NO3/c1-19-14(18)12-9-15(10-16,8-7-13(12)17)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3/t12-,15-/m0/s1
InChIKeyJNUNIHDBRZOUMB-WFASDCNBSA-N
XLogP1.99
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate (CID 86312336) is cis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate is COC(=O)[C@H]1C[C@@](C#N)(c2ccccc2)CCC1=O.
What is the InChIKey of cis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate?
The InChIKey is JNUNIHDBRZOUMB-WFASDCNBSA-N. The full InChI is InChI=1S/C15H15NO3/c1-19-14(18)12-9-15(10-16,8-7-13(12)17)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3/t12-,15-/m0/s1.
What are the key properties of cis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate?
cis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 86312336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).