1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate

C15H19NO5 — CID 24630531

IUPAC1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate
SMILESCC(C)(C)C(=O)NCCC(=O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO5/c1-15(2,3)14(18)16-7-6-13(17)21-10-4-5-11-12(8-10)20-9-19-11/h4-5,8H,6-7,9H2,1-3H3,(H,16,18)
InChIKeyVPMIDFDCMIBABX-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.87
Rot. Bonds4

About 1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate

1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate (PubChem CID 24630531) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate
PubChem CID24630531
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate
SMILESCC(C)(C)C(=O)NCCC(=O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO5/c1-15(2,3)14(18)16-7-6-13(17)21-10-4-5-11-12(8-10)20-9-19-11/h4-5,8H,6-7,9H2,1-3H3,(H,16,18)
InChIKeyVPMIDFDCMIBABX-UHFFFAOYSA-N
XLogP1.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate
CID 18227507
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55804995
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate
CID 8766462
1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate
CID 155681721
1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate
CID 7741611
2-(1,3-benzodioxol-5-yl)-2-methyl-N-propylpropanamide
CID 113197678
(E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal
CID 163697144
[2-[3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl] butanoate
CID 90957989
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
CID 90576250

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate?
The IUPAC name of 1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate (CID 24630531) is 1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate is CC(C)(C)C(=O)NCCC(=O)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate?
The InChIKey is VPMIDFDCMIBABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-15(2,3)14(18)16-7-6-13(17)21-10-4-5-11-12(8-10)20-9-19-11/h4-5,8H,6-7,9H2,1-3H3,(H,16,18).
What are the key properties of 1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate?
1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate has a molecular weight of 293.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate is sourced from PubChem (CID 24630531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).