6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C16H19NO3 — CID 2900767

IUPAC6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCc1ccccc1
InChIInChI=1S/C16H19NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h1-7,13-14H,8-11H2,(H,17,18)(H,19,20)
InChIKeyGWFYOSXXZXFIFE-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.01
Rot. Bonds5

About 6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 2900767) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID2900767
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCc1ccccc1
InChIInChI=1S/C16H19NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h1-7,13-14H,8-11H2,(H,17,18)(H,19,20)
InChIKeyGWFYOSXXZXFIFE-UHFFFAOYSA-N
XLogP2.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.01
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-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 737691
(1S,6S)-6-[[2-(2-phenylethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1236317
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
(1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 841445
(1R,6S)-6-(4-phenylbutylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 2167062
6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3710979
(3R,4R)-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961382
cis-(1R,2S)-2-hydroxy-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 13313986
1-N-(2-phenylethyl)-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130457
6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3273445
(3R,4R)-3-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961335
2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974491

Frequently Asked Questions

What is the IUPAC name of 6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 2900767) is 6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCCc1ccccc1.
What is the InChIKey of 6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GWFYOSXXZXFIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h1-7,13-14H,8-11H2,(H,17,18)(H,19,20).
What are the key properties of 6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2900767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).