(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H19NO3 — CID 7728149

IUPAC(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(CNC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H19NO3/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)16(19)20/h2-3,6-9,13-14H,4-5,10H2,1H3,(H,17,18)(H,19,20)/t13-,14+/m0/s1
InChIKeyUGYJLXJVXAIFMI-UONOGXRCSA-N
MW273.33 g/mol
LogP2.28
Rot. Bonds4

About (1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 7728149) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID7728149
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(CNC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H19NO3/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)16(19)20/h2-3,6-9,13-14H,4-5,10H2,1H3,(H,17,18)(H,19,20)/t13-,14+/m0/s1
InChIKeyUGYJLXJVXAIFMI-UONOGXRCSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.28
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

trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552917
(1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 114181898
(1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528552
4-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784141
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6943646
(1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7550139
(1S,6R)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7550137
6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103822739
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27475382
6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2900767

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 7728149) is (1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc(CNC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UGYJLXJVXAIFMI-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)16(19)20/h2-3,6-9,13-14H,4-5,10H2,1H3,(H,17,18)(H,19,20)/t13-,14+/m0/s1.
What are the key properties of (1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 7728149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).