2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid

C13H15NO4 — CID 103243100

IUPAC2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1NCc1cccc2c1OCO2
InChIInChI=1S/C13H15NO4/c15-13(16)9-4-5-10(9)14-6-8-2-1-3-11-12(8)18-7-17-11/h1-3,9-10,14H,4-7H2,(H,15,16)
InChIKeyJUYKYVNKXVYYKI-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.37
Rot. Bonds4

About 2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid

2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid (PubChem CID 103243100) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid
PubChem CID103243100
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1NCc1cccc2c1OCO2
InChIInChI=1S/C13H15NO4/c15-13(16)9-4-5-10(9)14-6-8-2-1-3-11-12(8)18-7-17-11/h1-3,9-10,14H,4-7H2,(H,15,16)
InChIKeyJUYKYVNKXVYYKI-UHFFFAOYSA-N
XLogP1.37
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzodioxol-4-ylmethylamino)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-(1,3-benzodioxol-4-ylmethyl)-2-methylcyclohexan-1-amine
CID 43583510
1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone
CID 97093592
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dimethylcyclohexan-1-amine
CID 61212459
4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid
CID 120509927
2-(1,3-benzodioxol-4-ylmethylamino)cyclohexane-1-carbonitrile
CID 62742606
N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine
CID 115696567
N-(1,3-benzodioxol-4-ylmethyl)-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79357909
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dimethylpiperidin-1-amine
CID 83007219
N-(1,3-benzodioxol-4-ylmethyl)oxolan-3-amine
CID 63335644
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
N-(1,3-benzodioxol-4-ylmethyl)-4-(ethylamino)oxolane-3-carboxamide
CID 66258511
2-amino-N-(1,3-benzodioxol-4-ylmethyl)acetamide;hydrochloride
CID 119298911

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid (CID 103243100) is 2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid is O=C(O)C1CCC1NCc1cccc2c1OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid?
The InChIKey is JUYKYVNKXVYYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-13(16)9-4-5-10(9)14-6-8-2-1-3-11-12(8)18-7-17-11/h1-3,9-10,14H,4-7H2,(H,15,16).
What are the key properties of 2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid?
2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 103243100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).