N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide

C13H15NO4 — CID 64991581

IUPACN-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCCC(=O)C(C)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO4/c1-3-10(15)8(2)14-13(16)9-4-5-11-12(6-9)18-7-17-11/h4-6,8H,3,7H2,1-2H3,(H,14,16)
InChIKeySQYXIQIXSDOOIQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.51
Rot. Bonds4

About N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide

N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 64991581) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID64991581
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC NameN-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCCC(=O)C(C)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO4/c1-3-10(15)8(2)14-13(16)9-4-5-11-12(6-9)18-7-17-11/h4-6,8H,3,7H2,1-2H3,(H,14,16)
InChIKeySQYXIQIXSDOOIQ-UHFFFAOYSA-N
XLogP1.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113376829
N-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 51097695
N-[(1R)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51464805
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 7175692
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103799100
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
CID 61342767
methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 113257882
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
6-bromo-N-(3-oxopentan-2-yl)naphthalene-2-carboxamide
CID 115353882
N-[(2R)-2-(ethylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 120651877

Frequently Asked Questions

What is the IUPAC name of N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide (CID 64991581) is N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide is CCC(=O)C(C)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is SQYXIQIXSDOOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-10(15)8(2)14-13(16)9-4-5-11-12(6-9)18-7-17-11/h4-6,8H,3,7H2,1-2H3,(H,14,16).
What are the key properties of N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 249.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 64991581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).