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

C16H18BrNO3 — CID 104962593

IUPAC(1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C16H18BrNO3/c1-10(11-5-4-6-12(17)9-11)18-15(19)13-7-2-3-8-14(13)16(20)21/h2-6,9-10,13-14H,7-8H2,1H3,(H,18,19)(H,20,21)/t10-,13+,14-/m0/s1
InChIKeyKFCBNZBYPKLYIF-GDLCADMTSA-N
MW352.23 g/mol
LogP3.29
Rot. Bonds4

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

(1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962593) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is (1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962593
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name(1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C16H18BrNO3/c1-10(11-5-4-6-12(17)9-11)18-15(19)13-7-2-3-8-14(13)16(20)21/h2-6,9-10,13-14H,7-8H2,1H3,(H,18,19)(H,20,21)/t10-,13+,14-/m0/s1
InChIKeyKFCBNZBYPKLYIF-GDLCADMTSA-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

2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54868050
(1S,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
(1S,6R)-6-[1-(3-fluorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103710105
2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60941223
(1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93035492
6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331244
(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27475382
(1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103881146
2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]cyclopentane-1-carboxamide
CID 81376546
6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81404994
6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81351475
6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17262888

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962593) is (1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is C[C@H](NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1cccc(Br)c1.
What is the InChIKey of (1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KFCBNZBYPKLYIF-GDLCADMTSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-10(11-5-4-6-12(17)9-11)18-15(19)13-7-2-3-8-14(13)16(20)21/h2-6,9-10,13-14H,7-8H2,1H3,(H,18,19)(H,20,21)/t10-,13+,14-/m0/s1.
What are the key properties of (1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[(1S)-1-(3-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-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).