2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide

C12H11NO4 — CID 82116103

IUPAC2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide
SMILESO=C(NC1CC1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11NO4/c14-11(12(15)13-8-2-3-8)7-1-4-9-10(5-7)17-6-16-9/h1,4-5,8H,2-3,6H2,(H,13,15)
InChIKeyMSSKZTQIWBTVQC-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.88
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide

2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide (PubChem CID 82116103) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide
PubChem CID82116103
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide
SMILESO=C(NC1CC1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11NO4/c14-11(12(15)13-8-2-3-8)7-1-4-9-10(5-7)17-6-16-9/h1,4-5,8H,2-3,6H2,(H,13,15)
InChIKeyMSSKZTQIWBTVQC-UHFFFAOYSA-N
XLogP0.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminocyclohexyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 71643856
1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone
CID 82114127
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
CID 59303845
CID 59303845
2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74439489
N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 26905962
[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2370567
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2628710
N-(1-propan-2-ylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 51194544
N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 71645351
N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 61238980
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide (CID 82116103) is 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide is O=C(NC1CC1)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide?
The InChIKey is MSSKZTQIWBTVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-11(12(15)13-8-2-3-8)7-1-4-9-10(5-7)17-6-16-9/h1,4-5,8H,2-3,6H2,(H,13,15).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide?
2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide has a molecular weight of 233.22 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide is sourced from PubChem (CID 82116103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).