(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C10H15NO3 — CID 40538429

IUPAC(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCNC(=O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C10H15NO3/c1-2-11-9(12)7-5-3-4-6-8(7)10(13)14/h3-4,7-8H,2,5-6H2,1H3,(H,11,12)(H,13,14)/t7-,8+/m0/s1
InChIKeyPSQBNALWPVFYGT-JGVFFNPUSA-N
MW197.23 g/mol
LogP0.79
Rot. Bonds3

About (1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 40538429) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID40538429
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCNC(=O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C10H15NO3/c1-2-11-9(12)7-5-3-4-6-8(7)10(13)14/h3-4,7-8H,2,5-6H2,1H3,(H,11,12)(H,13,14)/t7-,8+/m0/s1
InChIKeyPSQBNALWPVFYGT-JGVFFNPUSA-N
XLogP0.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 40538429) is (1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CCNC(=O)[C@H]1CC=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PSQBNALWPVFYGT-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-11-9(12)7-5-3-4-6-8(7)10(13)14/h3-4,7-8H,2,5-6H2,1H3,(H,11,12)(H,13,14)/t7-,8+/m0/s1.
What are the key properties of (1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 197.23 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 40538429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).