(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C14H13ClNO3- — CID 7058222

IUPAC(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C14H14ClNO3/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(18)19/h1-4,7-10H,5-6H2,(H,16,17)(H,18,19)/p-1/t9-,10-/m0/s1
InChIKeyVFJSZKPJLPFCFG-UWVGGRQHSA-M
MW278.71 g/mol
LogP1.61
Rot. Bonds3

About (1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7058222) has the molecular formula C14H13ClNO3- and a molecular weight of 278.71 g/mol. Its IUPAC name is (1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7058222
Molecular FormulaC14H13ClNO3-
Molecular Weight278.71 g/mol
Exact Mass278.06
IUPAC Name(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C14H14ClNO3/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(18)19/h1-4,7-10H,5-6H2,(H,16,17)(H,18,19)/p-1/t9-,10-/m0/s1
InChIKeyVFJSZKPJLPFCFG-UWVGGRQHSA-M
XLogP1.61
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2-chlorophenyl)-1-N-phenylcyclohex-4-ene-1,2-dicarboxamide
CID 18824632
(1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6944635
(1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6975293
(1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 135764407
(1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6953281
(1R,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6944652
(1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6944650
(1R,6R)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958338
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958335
(1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7366451
(1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958236
(1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7367038

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7058222) is (1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1Cl.
What is the InChIKey of (1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is VFJSZKPJLPFCFG-UWVGGRQHSA-M. The full InChI is InChI=1S/C14H14ClNO3/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(18)19/h1-4,7-10H,5-6H2,(H,16,17)(H,18,19)/p-1/t9-,10-/m0/s1.
What are the key properties of (1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 278.71 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7058222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).