(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C14H13BrNO3- — CID 6951024

IUPAC(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h1-2,5-8,11-12H,3-4H2,(H,16,17)(H,18,19)/p-1/t11-,12+/m1/s1
InChIKeyVHZZJLSPECJSKI-NEPJUHHUSA-M
MW323.17 g/mol
LogP1.72
Rot. Bonds3

About (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6951024) has the molecular formula C14H13BrNO3- and a molecular weight of 323.17 g/mol. Its IUPAC name is (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID6951024
Molecular FormulaC14H13BrNO3-
Molecular Weight323.17 g/mol
Exact Mass322.01
IUPAC Name(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h1-2,5-8,11-12H,3-4H2,(H,16,17)(H,18,19)/p-1/t11-,12+/m1/s1
InChIKeyVHZZJLSPECJSKI-NEPJUHHUSA-M
XLogP1.72
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 51.72
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

4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873840
(1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127036
(1R,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127034
(1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6950935
6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745378
(1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6959118
(1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7298117
(1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958162
3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate
CID 6941557
6-[(4-carboxy-3-oxidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 54704486
(1S,6S)-6-[[4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6970208
(1S,6S)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6977834

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 6951024) is (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is VHZZJLSPECJSKI-NEPJUHHUSA-M. The full InChI is InChI=1S/C14H14BrNO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h1-2,5-8,11-12H,3-4H2,(H,16,17)(H,18,19)/p-1/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 323.17 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6951024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).