1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide

C13H15N3O4 — CID 103542807

IUPAC1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C13H15N3O4/c14-8-5-11-10(19-6-20-11)4-7(8)13(18)16-3-1-2-9(16)12(15)17/h4-5,9H,1-3,6,14H2,(H2,15,17)
InChIKeyRTWYWEZYEQITRQ-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.09
Rot. Bonds2

About 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide

1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 103542807) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
PubChem CID103542807
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C13H15N3O4/c14-8-5-11-10(19-6-20-11)4-7(8)13(18)16-3-1-2-9(16)12(15)17/h4-5,9H,1-3,6,14H2,(H2,15,17)
InChIKeyRTWYWEZYEQITRQ-UHFFFAOYSA-N
XLogP0.09
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-amino-1,3-benzodioxol-5-yl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 103543065
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone
CID 103543333
(6-amino-1,3-benzodioxol-5-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 103542769
1-(5-amino-2,4-dimethylbenzoyl)piperidine-2-carboxamide
CID 102705184
2-(2-carbamoylpyrrolidine-1-carbonyl)benzoic acid
CID 43396532
1-(2-bromofuran-3-carbonyl)pyrrolidine-2-carboxamide
CID 106852545
1-(2-chlorofuran-3-carbonyl)pyrrolidine-2-carboxamide
CID 106685344
1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
CID 119617953
1-(5-amino-2-methylpyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 54916812
1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 60659210
(2R)-1-(5-bromo-2-chlorobenzoyl)pyrrolidine-2-carboxamide
CID 93418929
1-(3-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide
CID 11492936

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide (CID 103542807) is 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide is NC(=O)C1CCCN1C(=O)c1cc2c(cc1N)OCO2.
What is the InChIKey of 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is RTWYWEZYEQITRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-8-5-11-10(19-6-20-11)4-7(8)13(18)16-3-1-2-9(16)12(15)17/h4-5,9H,1-3,6,14H2,(H2,15,17).
What are the key properties of 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide?
1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 277.28 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 103542807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).