[(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C18H22BrNO3 — CID 5499204

IUPAC[(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC[C@H](C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H22BrNO3/c1-3-12(2)23-18(22)16-10-5-4-9-15(16)17(21)20-14-8-6-7-13(19)11-14/h4-8,11-12,15-16H,3,9-10H2,1-2H3,(H,20,21)/t12-,15-,16-/m0/s1
InChIKeyVGNAYAJWCDCBSH-RCBQFDQVSA-N
MW380.28 g/mol
LogP4.31
Rot. Bonds5

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

[(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 5499204) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID5499204
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Name[(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC[C@H](C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H22BrNO3/c1-3-12(2)23-18(22)16-10-5-4-9-15(16)17(21)20-14-8-6-7-13(19)11-14/h4-8,11-12,15-16H,3,9-10H2,1-2H3,(H,20,21)/t12-,15-,16-/m0/s1
InChIKeyVGNAYAJWCDCBSH-RCBQFDQVSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

[(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11917216
4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate
CID 11893379
butan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 25239841
propan-2-yl (1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 727155
propan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 727158
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745378
propan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4020977
prop-2-enyl (1R,6R)-6-[(3,5-dibromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 28694702
3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate
CID 6941557
1-N-(3-bromophenyl)-2-N-(3-methoxypropyl)cyclopropane-1,2-dicarboxamide
CID 109133234
2-N,2-N-diethyl-1-N-(3-methoxyphenyl)cyclohex-4-ene-1,2-dicarboxamide
CID 19133673

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of [(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 5499204) is [(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is CC[C@H](C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cccc(Br)c1.
What is the InChIKey of [(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is VGNAYAJWCDCBSH-RCBQFDQVSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-3-12(2)23-18(22)16-10-5-4-9-15(16)17(21)20-14-8-6-7-13(19)11-14/h4-8,11-12,15-16H,3,9-10H2,1-2H3,(H,20,21)/t12-,15-,16-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
[(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 380.28 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 5499204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).