(1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H18BrNO3 — CID 103881146

IUPAC(1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1ccccc1Br
InChIInChI=1S/C16H18BrNO3/c1-10(11-6-4-5-9-14(11)17)18-15(19)12-7-2-3-8-13(12)16(20)21/h2-6,9-10,12-13H,7-8H2,1H3,(H,18,19)(H,20,21)/t10-,12+,13-/m0/s1
InChIKeyCSPGEFYKDYBHSS-UHTWSYAYSA-N
MW352.23 g/mol
LogP3.29
Rot. Bonds4

About (1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 103881146) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is (1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID103881146
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name(1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1ccccc1Br
InChIInChI=1S/C16H18BrNO3/c1-10(11-6-4-5-9-14(11)17)18-15(19)12-7-2-3-8-13(12)16(20)21/h2-6,9-10,12-13H,7-8H2,1H3,(H,18,19)(H,20,21)/t10-,12+,13-/m0/s1
InChIKeyCSPGEFYKDYBHSS-UHTWSYAYSA-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,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
(1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93035492
N-[(1R)-1-(2-bromophenyl)ethyl]cyclopropanecarboxamide
CID 9220068
N-[1-(2-bromophenyl)ethyl]cyclopropanecarboxamide
CID 18111915
(1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962593
(1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93037484
2-amino-N-[1-(2-bromophenyl)ethyl]cyclopentane-1-carboxamide
CID 64823134
N-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxamide
CID 102777686
(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27475382
6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81351475
(1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962407
6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81404994

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 103881146) is (1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is C[C@H](NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1ccccc1Br.
What is the InChIKey of (1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CSPGEFYKDYBHSS-UHTWSYAYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-10(11-6-4-5-9-14(11)17)18-15(19)12-7-2-3-8-13(12)16(20)21/h2-6,9-10,12-13H,7-8H2,1H3,(H,18,19)(H,20,21)/t10-,12+,13-/m0/s1.
What are the key properties of (1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[(1S)-1-(2-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,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 103881146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).