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

C14H21NO3 — CID 104962744

IUPAC(1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C1CCC1
InChIInChI=1S/C14H21NO3/c1-9(10-5-4-6-10)15-13(16)11-7-2-3-8-12(11)14(17)18/h2-3,9-12H,4-8H2,1H3,(H,15,16)(H,17,18)/t9?,11-,12+/m1/s1
InChIKeyQLCOKAXUFPLOCH-QZNDUUOJSA-N
MW251.33 g/mol
LogP1.96
Rot. Bonds4

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

(1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962744) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962744
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C1CCC1
InChIInChI=1S/C14H21NO3/c1-9(10-5-4-6-10)15-13(16)11-7-2-3-8-12(11)14(17)18/h2-3,9-12H,4-8H2,1H3,(H,15,16)(H,17,18)/t9?,11-,12+/m1/s1
InChIKeyQLCOKAXUFPLOCH-QZNDUUOJSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.96
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

6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81387090
(1S,6R)-6-(1-cyclopropylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962000
2-[[(1R)-1-cyclopentylethyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103979033
2-[[(1R)-1-cyclopentylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 81385531
2-[[(1R)-1-cyclohexylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 81387173
(1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962458
2-(1-cyclopropylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60790933
(1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124717093
(1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962101
(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124745374
(1S,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
(1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104961987

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 104962744) is (1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC(NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C1CCC1.
What is the InChIKey of (1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QLCOKAXUFPLOCH-QZNDUUOJSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(10-5-4-6-10)15-13(16)11-7-2-3-8-12(11)14(17)18/h2-3,9-12H,4-8H2,1H3,(H,15,16)(H,17,18)/t9?,11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).