N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide

C13H16N2O4 — CID 114824227

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)Nc2cc3c(cc2N)OCO3)CO1
InChIInChI=1S/C13H16N2O4/c1-7-2-8(5-17-7)13(16)15-10-4-12-11(3-9(10)14)18-6-19-12/h3-4,7-8H,2,5-6,14H2,1H3,(H,15,16)
InChIKeyRRSXEDAJCYLROO-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.36
Rot. Bonds2

About N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide

N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide (PubChem CID 114824227) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide
PubChem CID114824227
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)Nc2cc3c(cc2N)OCO3)CO1
InChIInChI=1S/C13H16N2O4/c1-7-2-8(5-17-7)13(16)15-10-4-12-11(3-9(10)14)18-6-19-12/h3-4,7-8H,2,5-6,14H2,1H3,(H,15,16)
InChIKeyRRSXEDAJCYLROO-UHFFFAOYSA-N
XLogP1.36
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.36
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)oxane-3-carboxamide;hydrochloride
CID 119618602
N-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride
CID 119261098
N-(6-amino-1,3-benzodioxol-5-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119618569
N-(6-amino-1,3-benzodioxol-5-yl)adamantane-2-carboxamide;hydrochloride
CID 119618672
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-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide
CID 119618037
N-(4-amino-1H-pyrazol-5-yl)-5-methyloxolane-3-carboxamide
CID 114824273
N-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119619009
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide
CID 62585586
N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 119618941
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-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 119618091

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide (CID 114824227) is N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide is CC1CC(C(=O)Nc2cc3c(cc2N)OCO3)CO1.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide?
The InChIKey is RRSXEDAJCYLROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-7-2-8(5-17-7)13(16)15-10-4-12-11(3-9(10)14)18-6-19-12/h3-4,7-8H,2,5-6,14H2,1H3,(H,15,16).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide?
N-(6-amino-1,3-benzodioxol-5-yl)-5-methyloxolane-3-carboxamide has a molecular weight of 264.28 g/mol, XLogP of 1.36, 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)-5-methyloxolane-3-carboxamide is sourced from PubChem (CID 114824227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).