[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C11H11NO5 — CID 2432731

IUPAC[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCNC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO5/c1-12-10(13)5-15-11(14)7-2-3-8-9(4-7)17-6-16-8/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyJHAHHGHJSJMLAM-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.32
Rot. Bonds3

About [2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2432731) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2432731
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCNC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO5/c1-12-10(13)5-15-11(14)7-2-3-8-9(4-7)17-6-16-8/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyJHAHHGHJSJMLAM-UHFFFAOYSA-N
XLogP0.32
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556650
[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556623
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556576
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201392
[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2370567
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 46924900
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491185
[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2355342

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 2432731) is [2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is CNC(=O)COC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is JHAHHGHJSJMLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-12-10(13)5-15-11(14)7-2-3-8-9(4-7)17-6-16-8/h2-4H,5-6H2,1H3,(H,12,13).
What are the key properties of [2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 237.21 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2432731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).