[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate

C13H15NO5 — CID 2556610

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
SMILESCC(C)NC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5/c1-8(2)14-12(15)6-17-13(16)9-3-4-10-11(5-9)19-7-18-10/h3-5,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyOJYBZLIPYUAASV-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.10
Rot. Bonds4

About [2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate

[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2556610) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2556610
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
SMILESCC(C)NC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5/c1-8(2)14-12(15)6-17-13(16)9-3-4-10-11(5-9)19-7-18-10/h3-5,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyOJYBZLIPYUAASV-UHFFFAOYSA-N
XLogP1.10
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556650
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201392
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706247
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 18196903
[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556623
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417009
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491217
[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2370567
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820003
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556576

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate (CID 2556610) is [2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate is CC(C)NC(=O)COC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is OJYBZLIPYUAASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(2)14-12(15)6-17-13(16)9-3-4-10-11(5-9)19-7-18-10/h3-5,8H,6-7H2,1-2H3,(H,14,15).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate?
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 265.26 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2556610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).