(1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid

C18H22BrNO4 — CID 159641817

IUPAC(1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CC=C(c2cccc(Br)c2)C[C@@H]1C(=O)O
InChIInChI=1S/C18H22BrNO4/c1-18(2,3)24-17(23)20-15-8-7-12(10-14(15)16(21)22)11-5-4-6-13(19)9-11/h4-7,9,14-15H,8,10H2,1-3H3,(H,20,23)(H,21,22)/t14-,15?/m0/s1
InChIKeyVOSMSSNEIQXJET-MLCCFXAWSA-N
MW396.28 g/mol
LogP4.22
Rot. Bonds3

About (1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid

(1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid (PubChem CID 159641817) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is (1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
PubChem CID159641817
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Name(1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CC=C(c2cccc(Br)c2)C[C@@H]1C(=O)O
InChIInChI=1S/C18H22BrNO4/c1-18(2,3)24-17(23)20-15-8-7-12(10-14(15)16(21)22)11-5-4-6-13(19)9-11/h4-7,9,14-15H,8,10H2,1-3H3,(H,20,23)(H,21,22)/t14-,15?/m0/s1
InChIKeyVOSMSSNEIQXJET-MLCCFXAWSA-N
XLogP4.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

(1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
CID 134429716
tert-butyl N-[(6S)-6-isocyanato-4-(3-methylphenyl)cyclohex-3-en-1-yl]carbamate
CID 153425905
tert-butyl N-[(3S,4R)-4-(3-bromophenyl)pyrrolidin-3-yl]carbamate
CID 57366582
tert-butyl N-[4-(3-bromoanilino)cyclohexyl]carbamate
CID 103715349
tert-butyl N-[(1S,6S)-6-amino-6-methyl-4-phenylcyclohex-3-en-1-yl]carbamate
CID 175072356
(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178056781
(1S,2R,4S,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 59710782
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate
CID 23651214
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
tert-butyl N-[2-(4-phenylphenyl)cyclopropyl]carbamate
CID 76800958

Frequently Asked Questions

What is the IUPAC name of (1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid (CID 159641817) is (1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid is CC(C)(C)OC(=O)NC1CC=C(c2cccc(Br)c2)C[C@@H]1C(=O)O.
What is the InChIKey of (1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VOSMSSNEIQXJET-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H22BrNO4/c1-18(2,3)24-17(23)20-15-8-7-12(10-14(15)16(21)22)11-5-4-6-13(19)9-11/h4-7,9,14-15H,8,10H2,1-3H3,(H,20,23)(H,21,22)/t14-,15?/m0/s1.
What are the key properties of (1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid?
(1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 396.28 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 159641817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).