benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate

C17H14O5 — CID 134392561

IUPACbenzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
SMILESO=C(Cc1ccc2c(c1)OCO2)C(=O)OCc1ccccc1
InChIInChI=1S/C17H14O5/c18-14(17(19)20-10-12-4-2-1-3-5-12)8-13-6-7-15-16(9-13)22-11-21-15/h1-7,9H,8,10-11H2
InChIKeyCYOCQIYPXWIHBL-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.27
Rot. Bonds5

About benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate

benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate (PubChem CID 134392561) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate.

Molecular Properties

Compound Namebenzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
PubChem CID134392561
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Namebenzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
SMILESO=C(Cc1ccc2c(c1)OCO2)C(=O)OCc1ccccc1
InChIInChI=1S/C17H14O5/c18-14(17(19)20-10-12-4-2-1-3-5-12)8-13-6-7-15-16(9-13)22-11-21-15/h1-7,9H,8,10-11H2
InChIKeyCYOCQIYPXWIHBL-UHFFFAOYSA-N
XLogP2.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate
CID 134392562
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate
CID 55315697
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate
CID 134786884
1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one
CID 158526920
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
N-(2-aminoethyl)-2-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)acetamide
CID 120886994

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate?
The IUPAC name of benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate (CID 134392561) is benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate.
What is the SMILES notation for benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate?
The canonical SMILES for benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate is O=C(Cc1ccc2c(c1)OCO2)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate?
The InChIKey is CYOCQIYPXWIHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c18-14(17(19)20-10-12-4-2-1-3-5-12)8-13-6-7-15-16(9-13)22-11-21-15/h1-7,9H,8,10-11H2.
What are the key properties of benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate?
benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate has a molecular weight of 298.29 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate is sourced from PubChem (CID 134392561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).