[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] cyclopropanecarboxylate

C13H13NO5 — CID 2086142

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] cyclopropanecarboxylate
SMILESO=C(COC(=O)C1CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13NO5/c15-12(6-17-13(16)8-1-2-8)14-9-3-4-10-11(5-9)19-7-18-10/h3-5,8H,1-2,6-7H2,(H,14,15)
InChIKeyIHGKLTIYMBOKTF-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.31
Rot. Bonds4

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] cyclopropanecarboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] cyclopropanecarboxylate (PubChem CID 2086142) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] cyclopropanecarboxylate
PubChem CID2086142
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] cyclopropanecarboxylate
SMILESO=C(COC(=O)C1CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13NO5/c15-12(6-17-13(16)8-1-2-8)14-9-3-4-10-11(5-9)19-7-18-10/h3-5,8H,1-2,6-7H2,(H,14,15)
InChIKeyIHGKLTIYMBOKTF-UHFFFAOYSA-N
XLogP1.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2H-1,3-Benzodioxol-5-yl)acetamide
CID 98688
Ethyl 2-(1,3-benzodioxol-5-ylamino)acetate
CID 745625
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenoxy)acetamide
CID 835559
N-(3,4-dimethoxyphenyl)oxolane-2-carboxamide
CID 2970691
N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide
CID 823577
N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenoxy)acetamide
CID 836014
N-(1,3-benzodioxol-5-yl)-2-methoxyacetamide
CID 837107
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2355138
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] propanoate
CID 2357786
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] butanoate
CID 2428735
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] acetate
CID 2495005
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541655

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] cyclopropanecarboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] cyclopropanecarboxylate (CID 2086142) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] cyclopropanecarboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] cyclopropanecarboxylate is O=C(COC(=O)C1CC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] cyclopropanecarboxylate?
The InChIKey is IHGKLTIYMBOKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c15-12(6-17-13(16)8-1-2-8)14-9-3-4-10-11(5-9)19-7-18-10/h3-5,8H,1-2,6-7H2,(H,14,15).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] cyclopropanecarboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] cyclopropanecarboxylate has a molecular weight of 263.25 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] cyclopropanecarboxylate is sourced from PubChem (CID 2086142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).