(1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C15H15BrNO3- — CID 6950935

IUPAC(1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1cc(Br)ccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-]
InChIInChI=1S/C15H16BrNO3/c1-9-8-10(16)6-7-13(9)17-14(18)11-4-2-3-5-12(11)15(19)20/h2-3,6-8,11-12H,4-5H2,1H3,(H,17,18)(H,19,20)/p-1/t11-,12-/m0/s1
InChIKeyGWFKHFDHMIPHDJ-RYUDHWBXSA-M
MW337.19 g/mol
LogP2.03
Rot. Bonds3

About (1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6950935) has the molecular formula C15H15BrNO3- and a molecular weight of 337.19 g/mol. Its IUPAC name is (1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID6950935
Molecular FormulaC15H15BrNO3-
Molecular Weight337.19 g/mol
Exact Mass336.02
IUPAC Name(1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1cc(Br)ccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-]
InChIInChI=1S/C15H16BrNO3/c1-9-8-10(16)6-7-13(9)17-14(18)11-4-2-3-5-12(11)15(19)20/h2-3,6-8,11-12H,4-5H2,1H3,(H,17,18)(H,19,20)/p-1/t11-,12-/m0/s1
InChIKeyGWFKHFDHMIPHDJ-RYUDHWBXSA-M
XLogP2.03
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 52.03
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

(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6951024
3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate
CID 6936152
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7109013
(1R,6S)-6-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6980110
6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745378
N-(4-bromo-2-methylphenyl)cyclohexanecarboxamide
CID 798737
(2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide
CID 97247026
6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331123
(1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6953281
(1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6944635
(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058222
(1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 135764407

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 6950935) is (1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is Cc1cc(Br)ccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-].
What is the InChIKey of (1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is GWFKHFDHMIPHDJ-RYUDHWBXSA-M. The full InChI is InChI=1S/C15H16BrNO3/c1-9-8-10(16)6-7-13(9)17-14(18)11-4-2-3-5-12(11)15(19)20/h2-3,6-8,11-12H,4-5H2,1H3,(H,17,18)(H,19,20)/p-1/t11-,12-/m0/s1.
What are the key properties of (1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 337.19 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6950935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).