6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H21NO3 — CID 43569018

IUPAC6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C1CC1)N(C)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C14H21NO3/c1-9(10-7-8-10)15(2)13(16)11-5-3-4-6-12(11)14(17)18/h3-4,9-12H,5-8H2,1-2H3,(H,17,18)
InChIKeyCGYHGEFOPJGJQC-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.91
Rot. Bonds4

About 6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 43569018) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID43569018
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C1CC1)N(C)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C14H21NO3/c1-9(10-7-8-10)15(2)13(16)11-5-3-4-6-12(11)14(17)18/h3-4,9-12H,5-8H2,1-2H3,(H,17,18)
InChIKeyCGYHGEFOPJGJQC-UHFFFAOYSA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyclopropylethyl)-N,2-dimethylcyclopropane-1-carboxamide
CID 51112711
6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43570957
2-[1-cyclopropylethyl(methyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114511437
4-[1-cyclopropylethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782964
N-[(1R)-1-cyclopropylethyl]-N-methylcyclopropanecarboxamide
CID 52519617
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
5-[1-cyclopropylethyl(methyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687681
(1S,6R)-6-(1-cyclopropylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962000
(1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962165
N-[(1S)-1-cyclopropylethyl]-N-methylcyclopentanecarboxamide
CID 52522891
(1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 58666340
(1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 36690462

Frequently Asked Questions

What is the IUPAC name of 6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 43569018) is 6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C1CC1)N(C)C(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CGYHGEFOPJGJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(10-7-8-10)15(2)13(16)11-5-3-4-6-12(11)14(17)18/h3-4,9-12H,5-8H2,1-2H3,(H,17,18).
What are the key properties of 6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 43569018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).