4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid

C13H14ClNO5 — CID 43240410

IUPAC4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H14ClNO5/c1-15(4-2-3-11(16)17)13(18)8-5-9(14)12-10(6-8)19-7-20-12/h5-6H,2-4,7H2,1H3,(H,16,17)
InChIKeyRKCBFFSJIHBWNG-UHFFFAOYSA-N
MW299.71 g/mol
LogP2.01
Rot. Bonds5

About 4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid

4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid (PubChem CID 43240410) has the molecular formula C13H14ClNO5 and a molecular weight of 299.71 g/mol. Its IUPAC name is 4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid
PubChem CID43240410
Molecular FormulaC13H14ClNO5
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H14ClNO5/c1-15(4-2-3-11(16)17)13(18)8-5-9(14)12-10(6-8)19-7-20-12/h5-6H,2-4,7H2,1H3,(H,16,17)
InChIKeyRKCBFFSJIHBWNG-UHFFFAOYSA-N
XLogP2.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 115673508
4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid
CID 43090104
N-(3-amino-2,2-dimethylpropyl)-7-chloro-N-methyl-1,3-benzodioxole-5-carboxamide
CID 119656709
7-chloro-N-[3-(3,4-dimethoxyphenyl)but-3-enyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 144504191
4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid
CID 103803012
7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 112704617
4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid
CID 43240294
2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 62818777
2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid
CID 107433941
7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 8967170
7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39859557
7-chloro-N-cyclohexyl-N-methyl-1,3-benzodioxole-5-carboxamide
CID 30756448

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid (CID 43240410) is 4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid?
The InChIKey is RKCBFFSJIHBWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5/c1-15(4-2-3-11(16)17)13(18)8-5-9(14)12-10(6-8)19-7-20-12/h5-6H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid?
4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid has a molecular weight of 299.71 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 43240410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).