5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid

C18H22N2O6 — CID 119235014

IUPAC5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)C1CCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N2O6/c21-16(22)5-1-2-8-19-17(23)13-4-3-9-20(13)18(24)12-6-7-14-15(10-12)26-11-25-14/h6-7,10,13H,1-5,8-9,11H2,(H,19,23)(H,21,22)
InChIKeyJVJGMTJHKITNIO-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.39
Rot. Bonds7

About 5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid

5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 119235014) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is 5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
PubChem CID119235014
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)C1CCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N2O6/c21-16(22)5-1-2-8-19-17(23)13-4-3-9-20(13)18(24)12-6-7-14-15(10-12)26-11-25-14/h6-7,10,13H,1-5,8-9,11H2,(H,19,23)(H,21,22)
InChIKeyJVJGMTJHKITNIO-UHFFFAOYSA-N
XLogP1.39
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
CID 119547884
3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119233054
4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119170941
cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678369
3-[[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119351543
1-(1,3-benzodioxole-5-carbonyl)-N-piperidin-4-ylpyrrolidine-2-carboxamide
CID 119386716
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
(2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide
CID 94814435
(2S)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 124888429
(2R)-1-(1,3-benzodioxole-5-carbonyl)-N-[(2S)-2-(2-methylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 124888424
1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone
CID 32822886

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 119235014) is 5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid is O=C(O)CCCCNC(=O)C1CCCN1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid?
The InChIKey is JVJGMTJHKITNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c21-16(22)5-1-2-8-19-17(23)13-4-3-9-20(13)18(24)12-6-7-14-15(10-12)26-11-25-14/h6-7,10,13H,1-5,8-9,11H2,(H,19,23)(H,21,22).
What are the key properties of 5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid?
5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 362.38 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119235014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).