4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid

C13H15NO5 — CID 43090104

IUPAC4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5/c1-14(6-2-3-12(15)16)13(17)9-4-5-10-11(7-9)19-8-18-10/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyZZYXDHPCXNHXEQ-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.35
Rot. Bonds5

About 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid

4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid (PubChem CID 43090104) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid
PubChem CID43090104
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5/c1-14(6-2-3-12(15)16)13(17)9-4-5-10-11(7-9)19-8-18-10/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyZZYXDHPCXNHXEQ-UHFFFAOYSA-N
XLogP1.35
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate
CID 54980166
4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid
CID 43240410
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid
CID 168989865
4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide
CID 118778970
N-methyl-N-(2-piperidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 110752384
4-[(4-acetylbenzoyl)-methylamino]butanoic acid
CID 119172709
2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802773
4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid
CID 103803012
4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid
CID 120513958
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 76929094

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid?
The IUPAC name of 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid (CID 43090104) is 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid.
What is the SMILES notation for 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid?
The canonical SMILES for 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid?
The InChIKey is ZZYXDHPCXNHXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-14(6-2-3-12(15)16)13(17)9-4-5-10-11(7-9)19-8-18-10/h4-5,7H,2-3,6,8H2,1H3,(H,15,16).
What are the key properties of 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid?
4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid has a molecular weight of 265.26 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid is sourced from PubChem (CID 43090104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).