N-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-1-ium-2-carboxamide

C13H17N2O3+ — CID 3466512

IUPACN-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-1-ium-2-carboxamide
SMILESC[NH+]1CCCC1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N2O3/c1-15-6-2-3-10(15)13(16)14-9-4-5-11-12(7-9)18-8-17-11/h4-5,7,10H,2-3,6,8H2,1H3,(H,14,16)/p+1
InChIKeyGVUJOAGEZMFDHH-UHFFFAOYSA-O
MW249.29 g/mol
LogP0.03
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-1-ium-2-carboxamide

N-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-1-ium-2-carboxamide (PubChem CID 3466512) has the molecular formula C13H17N2O3+ and a molecular weight of 249.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-1-ium-2-carboxamide
PubChem CID3466512
Molecular FormulaC13H17N2O3+
Molecular Weight249.29 g/mol
Exact Mass249.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-1-ium-2-carboxamide
SMILESC[NH+]1CCCC1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N2O3/c1-15-6-2-3-10(15)13(16)14-9-4-5-11-12(7-9)18-8-17-11/h4-5,7,10H,2-3,6,8H2,1H3,(H,14,16)/p+1
InChIKeyGVUJOAGEZMFDHH-UHFFFAOYSA-O
XLogP0.03
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
CID 22691464
3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887460
(2S)-N-(1,3-benzodioxol-5-yl)piperidine-2-carboxamide;hydrochloride
CID 119668954
N-(1,3-benzodioxol-5-yl)oxolane-3-carboxamide
CID 110863146
N-(1,3-benzodioxol-5-yl)-2-cyclohexylacetamide
CID 1072428
N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide
CID 110863226
N-(1,3-benzodioxol-5-yl)-5-methylpiperazine-2-carboxamide
CID 63103835
(1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 11881003
N-(1,3-benzodioxol-5-yl)thiane-3-carboxamide
CID 110863209
1-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150450
N-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224462
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 2697951

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-1-ium-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-1-ium-2-carboxamide (CID 3466512) is N-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-1-ium-2-carboxamide is C[NH+]1CCCC1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-1-ium-2-carboxamide?
The InChIKey is GVUJOAGEZMFDHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N2O3/c1-15-6-2-3-10(15)13(16)14-9-4-5-11-12(7-9)18-8-17-11/h4-5,7,10H,2-3,6,8H2,1H3,(H,14,16)/p+1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-1-ium-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 249.29 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 3466512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).