1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid

C10H13NO3 — CID 107986927

IUPAC1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESCC#CC(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C10H13NO3/c1-2-4-8(12)11-7-10(9(13)14)5-3-6-10/h3,5-7H2,1H3,(H,11,12)(H,13,14)
InChIKeyGKRAWOVRQXKHRC-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.38
Rot. Bonds3

About 1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid

1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 107986927) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid
PubChem CID107986927
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESCC#CC(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C10H13NO3/c1-2-4-8(12)11-7-10(9(13)14)5-3-6-10/h3,5-7H2,1H3,(H,11,12)(H,13,14)
InChIKeyGKRAWOVRQXKHRC-UHFFFAOYSA-N
XLogP0.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-ethoxycyclopentyl)methyl]but-2-ynamide
CID 146088479
1-[(butanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362512
1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362342
1-[[(1-methylcyclopentyl)methylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311432
1-[(carbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115433058
1-[(4,4,4-trifluorobutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445234
1-[[[ethyl(methyl)carbamoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445339
1-[[(2,6-dimethylbenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 113352844
1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 113311179
1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 113327941
1-[(2,2-dimethylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115435631
1-[[[(3R)-piperidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 113311227

Frequently Asked Questions

What is the IUPAC name of 1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid (CID 107986927) is 1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid is CC#CC(=O)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is GKRAWOVRQXKHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-4-8(12)11-7-10(9(13)14)5-3-6-10/h3,5-7H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid?
1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(but-2-ynoylamino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 107986927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).