3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid

C17H20N2O6 — CID 119233054

IUPAC3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1CCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N2O6/c1-18(8-6-15(20)21)17(23)12-3-2-7-19(12)16(22)11-4-5-13-14(9-11)25-10-24-13/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,20,21)
InChIKeyWHTBKXKGFOUHKL-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.95
Rot. Bonds5

About 3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid

3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid (PubChem CID 119233054) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
PubChem CID119233054
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1CCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N2O6/c1-18(8-6-15(20)21)17(23)12-3-2-7-19(12)16(22)11-4-5-13-14(9-11)25-10-24-13/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,20,21)
InChIKeyWHTBKXKGFOUHKL-UHFFFAOYSA-N
XLogP0.95
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic 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-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide
CID 127325677
5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119235014
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543515
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394905
cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678369
1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone
CID 32822886
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
CID 51885517
3-[[1-(furan-2-carbonyl)piperidine-2-carbonyl]-methylamino]propanoic acid
CID 119232964
1-(1,3-benzodioxole-5-carbonyl)-N-piperidin-4-ylpyrrolidine-2-carboxamide
CID 119386716
1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167712
N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
CID 119613771
1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride
CID 119450444

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid (CID 119233054) is 3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)C1CCCN1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid?
The InChIKey is WHTBKXKGFOUHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-18(8-6-15(20)21)17(23)12-3-2-7-19(12)16(22)11-4-5-13-14(9-11)25-10-24-13/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,20,21).
What are the key properties of 3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid?
3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid has a molecular weight of 348.36 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 119233054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).