5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate

C14H16NO5- — CID 3424556

IUPAC5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate
SMILESCC(C)(CC(=O)[O-])CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H17NO5/c1-14(2,7-13(17)18)6-12(16)15-9-3-4-10-11(5-9)20-8-19-10/h3-5H,6-8H2,1-2H3,(H,15,16)(H,17,18)/p-1
InChIKeyRYEXWDNLTAIVKC-UHFFFAOYSA-M
MW278.28 g/mol
LogP0.91
Rot. Bonds5

About 5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate

5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate (PubChem CID 3424556) has the molecular formula C14H16NO5- and a molecular weight of 278.28 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate
PubChem CID3424556
Molecular FormulaC14H16NO5-
Molecular Weight278.28 g/mol
Exact Mass278.10
IUPAC Name5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate
SMILESCC(C)(CC(=O)[O-])CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H17NO5/c1-14(2,7-13(17)18)6-12(16)15-9-3-4-10-11(5-9)20-8-19-10/h3-5H,6-8H2,1-2H3,(H,15,16)(H,17,18)/p-1
InChIKeyRYEXWDNLTAIVKC-UHFFFAOYSA-M
XLogP0.91
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627
5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate
CID 7189349
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
2-[acetyl(tert-butyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 113166222
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(1,3-benzodioxol-5-yl)-2-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 110674563
2-[acetyl(methyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 39087396
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium
CID 2379667
N-(1,3-benzodioxol-5-yl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240483
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
N-(1,3-benzodioxol-5-yl)-2-(dipropylamino)acetamide
CID 34599368

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate?
The IUPAC name of 5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate (CID 3424556) is 5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate is CC(C)(CC(=O)[O-])CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate?
The InChIKey is RYEXWDNLTAIVKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17NO5/c1-14(2,7-13(17)18)6-12(16)15-9-3-4-10-11(5-9)20-8-19-10/h3-5H,6-8H2,1-2H3,(H,15,16)(H,17,18)/p-1.
What are the key properties of 5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate?
5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate has a molecular weight of 278.28 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 3424556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).