N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride

C13H16ClN3O4 — CID 119618569

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCN1CC(C(=O)Nc2cc3c(cc2N)OCO3)CC1=O.Cl
InChIInChI=1S/C13H15N3O4.ClH/c1-16-5-7(2-12(16)17)13(18)15-9-4-11-10(3-8(9)14)19-6-20-11;/h3-4,7H,2,5-6,14H2,1H3,(H,15,18);1H
InChIKeyWKYVJYOASJDUDJ-UHFFFAOYSA-N
MW313.74 g/mol
LogP0.84
Rot. Bonds2

About N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119618569) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
PubChem CID119618569
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCN1CC(C(=O)Nc2cc3c(cc2N)OCO3)CC1=O.Cl
InChIInChI=1S/C13H15N3O4.ClH/c1-16-5-7(2-12(16)17)13(18)15-9-4-11-10(3-8(9)14)19-6-20-11;/h3-4,7H,2,5-6,14H2,1H3,(H,15,18);1H
InChIKeyWKYVJYOASJDUDJ-UHFFFAOYSA-N
XLogP0.84
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 50.84
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
N-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119619009
N-(6-amino-1,3-benzodioxol-5-yl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 119618091
N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119618817
N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide
CID 119618037
N-(6-amino-1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119618446
N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide
CID 114824227
N-(6-amino-1,3-benzodioxol-5-yl)oxane-3-carboxamide;hydrochloride
CID 119618602
N-(6-amino-1,3-benzodioxol-5-yl)adamantane-2-carboxamide;hydrochloride
CID 119618672
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-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride
CID 119618964

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride (CID 119618569) is N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride is CN1CC(C(=O)Nc2cc3c(cc2N)OCO3)CC1=O.Cl.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is WKYVJYOASJDUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4.ClH/c1-16-5-7(2-12(16)17)13(18)15-9-4-11-10(3-8(9)14)19-6-20-11;/h3-4,7H,2,5-6,14H2,1H3,(H,15,18);1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 313.74 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119618569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).