1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide

C14H17N3O4 — CID 119617953

IUPAC1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC1C(=O)Nc1cc2c(cc1N)OCO2
InChIInChI=1S/C14H17N3O4/c1-8(18)17-4-2-3-11(17)14(19)16-10-6-13-12(5-9(10)15)20-7-21-13/h5-6,11H,2-4,7,15H2,1H3,(H,16,19)
InChIKeyNFJKPYSCEFBRBJ-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.95
Rot. Bonds2

About 1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide

1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 119617953) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
PubChem CID119617953
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC1C(=O)Nc1cc2c(cc1N)OCO2
InChIInChI=1S/C14H17N3O4/c1-8(18)17-4-2-3-11(17)14(19)16-10-6-13-12(5-9(10)15)20-7-21-13/h5-6,11H,2-4,7,15H2,1H3,(H,16,19)
InChIKeyNFJKPYSCEFBRBJ-UHFFFAOYSA-N
XLogP0.95
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.95
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

N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-2-oxopiperidine-4-carboxamide
CID 119618709
1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone
CID 82121597
2-[2-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]acetic acid
CID 119353114
(2S)-1-acetyl-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-2-carboxamide
CID 99638534
N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methylbutanoyl)piperidine-3-carboxamide;hydrochloride
CID 119618169
N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119618843
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpiperidine-1-carboxamide
CID 79158051
(2S)-1-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)piperidine-2-carboxamide
CID 126831875
N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride
CID 119618602
1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
CID 103542807
N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide
CID 114824227
1-acetyl-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
CID 74170916

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide (CID 119617953) is 1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide is CC(=O)N1CCCC1C(=O)Nc1cc2c(cc1N)OCO2.
What is the InChIKey of 1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is NFJKPYSCEFBRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8(18)17-4-2-3-11(17)14(19)16-10-6-13-12(5-9(10)15)20-7-21-13/h5-6,11H,2-4,7,15H2,1H3,(H,16,19).
What are the key properties of 1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide?
1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 291.31 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 119617953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).