2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid

C13H15NO5 — CID 65217974

IUPAC2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
SMILESCCC(CNC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H15NO5/c1-2-8(13(16)17)6-14-12(15)9-3-4-10-11(5-9)19-7-18-10/h3-5,8H,2,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyAJTKQODBBJNFQR-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.26
Rot. Bonds5

About 2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid

2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid (PubChem CID 65217974) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
PubChem CID65217974
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
SMILESCCC(CNC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H15NO5/c1-2-8(13(16)17)6-14-12(15)9-3-4-10-11(5-9)19-7-18-10/h3-5,8H,2,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyAJTKQODBBJNFQR-UHFFFAOYSA-N
XLogP1.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid
CID 81064781
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302
N-(2-ethylhexyl)-1,3-benzodioxole-5-carboxamide
CID 2915932
N-[(2R)-2-(ethylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 120651877
N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide
CID 107156512
N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
CID 103771408
2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid
CID 70945719
N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 114309908
2-[[[4-(dimethylamino)benzoyl]amino]methyl]butanoic acid
CID 65217567
N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 95982465
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide
CID 114147566

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid?
The IUPAC name of 2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid (CID 65217974) is 2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid is CCC(CNC(=O)c1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid?
The InChIKey is AJTKQODBBJNFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-2-8(13(16)17)6-14-12(15)9-3-4-10-11(5-9)19-7-18-10/h3-5,8H,2,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid?
2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid has a molecular weight of 265.26 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid is sourced from PubChem (CID 65217974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).