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

C16H18BrNO3 — CID 93035492

IUPAC(1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@@H](NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO3/c1-10(11-6-8-12(17)9-7-11)18-15(19)13-4-2-3-5-14(13)16(20)21/h2-3,6-10,13-14H,4-5H2,1H3,(H,18,19)(H,20,21)/t10-,13+,14+/m1/s1
InChIKeyUVJIISQDDCKQAQ-SWHYSGLUSA-N
MW352.23 g/mol
LogP3.29
Rot. Bonds4

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

(1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 93035492) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is (1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID93035492
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name(1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@@H](NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO3/c1-10(11-6-8-12(17)9-7-11)18-15(19)13-4-2-3-5-14(13)16(20)21/h2-3,6-10,13-14H,4-5H2,1H3,(H,18,19)(H,20,21)/t10-,13+,14+/m1/s1
InChIKeyUVJIISQDDCKQAQ-SWHYSGLUSA-N
XLogP3.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27475382
(1S,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81351475
(1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962593
6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17262888
2-[1-(4-bromophenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103977968
6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81404994
(1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103881146
6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331244
(1S,6R)-6-[1-(3-fluorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103710105
(1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93037484
N-[(1S)-1-(4-bromophenyl)ethyl]cyclobutanecarboxamide
CID 800129

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 93035492) is (1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is C[C@@H](NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of (1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UVJIISQDDCKQAQ-SWHYSGLUSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-10(11-6-8-12(17)9-7-11)18-15(19)13-4-2-3-5-14(13)16(20)21/h2-3,6-10,13-14H,4-5H2,1H3,(H,18,19)(H,20,21)/t10-,13+,14+/m1/s1.
What are the key properties of (1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 352.23 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 93035492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).