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

C15H18NO5- — CID 7189349

IUPAC5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate
SMILESCC(C)(CC(=O)[O-])CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO5/c1-15(2,7-14(18)19)6-13(17)16-8-10-3-4-11-12(5-10)21-9-20-11/h3-5H,6-9H2,1-2H3,(H,16,17)(H,18,19)/p-1
InChIKeyMSSNCOIDSVBDPW-UHFFFAOYSA-M
MW292.31 g/mol
LogP0.59
Rot. Bonds6

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

5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate (PubChem CID 7189349) has the molecular formula C15H18NO5- and a molecular weight of 292.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate
PubChem CID7189349
Molecular FormulaC15H18NO5-
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate
SMILESCC(C)(CC(=O)[O-])CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO5/c1-15(2,7-14(18)19)6-13(17)16-8-10-3-4-11-12(5-10)21-9-20-11/h3-5H,6-9H2,1-2H3,(H,16,17)(H,18,19)/p-1
InChIKeyMSSNCOIDSVBDPW-UHFFFAOYSA-M
XLogP0.59
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(methylamino)butanamide
CID 110838246
5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoate
CID 3424556
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1H-pyrrol-3-yl)acetamide
CID 112522048
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide
CID 108998839
N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide
CID 42728024
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
N-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide
CID 112992858
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110410345
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)acetamide
CID 721824

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate (CID 7189349) is 5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate is CC(C)(CC(=O)[O-])CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate?
The InChIKey is MSSNCOIDSVBDPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19NO5/c1-15(2,7-14(18)19)6-13(17)16-8-10-3-4-11-12(5-10)21-9-20-11/h3-5H,6-9H2,1-2H3,(H,16,17)(H,18,19)/p-1.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate?
5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate has a molecular weight of 292.31 g/mol, XLogP of 0.59, 6 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-ylmethylamino)-3,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 7189349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).