2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid

C13H14N2O3 — CID 117042722

IUPAC2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid
SMILESCN(Cc1ccc2ncoc2c1)C1CC1C(=O)O
InChIInChI=1S/C13H14N2O3/c1-15(11-5-9(11)13(16)17)6-8-2-3-10-12(4-8)18-7-14-10/h2-4,7,9,11H,5-6H2,1H3,(H,16,17)
InChIKeyZXPMJVKVKONTBE-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.73
Rot. Bonds4

About 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid

2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid (PubChem CID 117042722) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid
PubChem CID117042722
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid
SMILESCN(Cc1ccc2ncoc2c1)C1CC1C(=O)O
InChIInChI=1S/C13H14N2O3/c1-15(11-5-9(11)13(16)17)6-8-2-3-10-12(4-8)18-7-14-10/h2-4,7,9,11H,5-6H2,1H3,(H,16,17)
InChIKeyZXPMJVKVKONTBE-UHFFFAOYSA-N
XLogP1.73
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-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

1-(1,3-benzoxazol-6-ylmethyl)-1,3-dimethylurea
CID 115169274
2-[methyl-[(4-methylphenyl)methyl]amino]cyclopropane-1-carboxylic acid
CID 117042658
2-[(4-fluorophenyl)methyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042665
5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one
CID 115236616
methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate
CID 115142491
3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid
CID 115241766
3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N,2,2-trimethylpropanamide
CID 115154699
3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide
CID 115154285
N-(1,3-benzoxazol-6-ylmethyl)-N-methyl-3-(methylamino)propanamide
CID 115153296
3-(1,3-benzoxazol-6-yl)-N-methylpropanehydrazide
CID 116845001
3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol
CID 115122233
1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine
CID 115199442

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid (CID 117042722) is 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid is CN(Cc1ccc2ncoc2c1)C1CC1C(=O)O.
What is the InChIKey of 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid?
The InChIKey is ZXPMJVKVKONTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-15(11-5-9(11)13(16)17)6-8-2-3-10-12(4-8)18-7-14-10/h2-4,7,9,11H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid?
2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117042722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).