1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid

C13H16N2O3 — CID 62095230

IUPAC1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESCC(NC(=O)C1(C(=O)O)CCC1)c1cccnc1
InChIInChI=1S/C13H16N2O3/c1-9(10-4-2-7-14-8-10)15-11(16)13(12(17)18)5-3-6-13/h2,4,7-9H,3,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyLTHHJZAEBOKHNF-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.51
Rot. Bonds4

About 1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid

1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid (PubChem CID 62095230) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
PubChem CID62095230
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESCC(NC(=O)C1(C(=O)O)CCC1)c1cccnc1
InChIInChI=1S/C13H16N2O3/c1-9(10-4-2-7-14-8-10)15-11(16)13(12(17)18)5-3-6-13/h2,4,7-9H,3,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyLTHHJZAEBOKHNF-UHFFFAOYSA-N
XLogP1.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(aminomethyl)-N-[(1S)-1-pyridin-3-ylethyl]cyclopropane-1-carboxamide
CID 115453576
1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43529002
1-[2-oxo-2-[[(1R)-1-pyridin-3-ylethyl]amino]ethyl]cyclohexane-1-carboxylic acid
CID 78980760
2-(1-aminocyclobutyl)-N-[(1S)-1-pyridin-3-ylethyl]acetamide
CID 81405144
2-ethyl-N-(1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide
CID 83080528
2-[1-[2-oxo-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]cyclopentyl]acetic acid
CID 81392956
N-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide
CID 18168798
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
2-(1-pyridin-3-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 54918472
N-(1-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 51073131
1-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 146136068
4-propyl-N-(1-pyridin-3-ylethyl)piperidine-4-carboxamide
CID 63127602

Frequently Asked Questions

What is the IUPAC name of 1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid (CID 62095230) is 1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid is CC(NC(=O)C1(C(=O)O)CCC1)c1cccnc1.
What is the InChIKey of 1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid?
The InChIKey is LTHHJZAEBOKHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(10-4-2-7-14-8-10)15-11(16)13(12(17)18)5-3-6-13/h2,4,7-9H,3,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid?
1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62095230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).