[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate

C20H18N2O6 — CID 9318596

IUPAC[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
SMILESC[C@@H](NC(=O)COC(=O)COc1ccccc1C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O6/c1-13(14-6-7-17-18(8-14)28-12-27-17)22-19(23)10-26-20(24)11-25-16-5-3-2-4-15(16)9-21/h2-8,13H,10-12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyDLFIYGZOVKVHIJ-CYBMUJFWSA-N
MW382.37 g/mol
LogP2.09
Rot. Bonds7

About [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate

[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate (PubChem CID 9318596) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
PubChem CID9318596
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
SMILESC[C@@H](NC(=O)COC(=O)COc1ccccc1C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O6/c1-13(14-6-7-17-18(8-14)28-12-27-17)22-19(23)10-26-20(24)11-25-16-5-3-2-4-15(16)9-21/h2-8,13H,10-12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyDLFIYGZOVKVHIJ-CYBMUJFWSA-N
XLogP2.09
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate with MolForge

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 18133884
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 31210112
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9275053
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275422
2-(2-cyanophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2562613
2-(2-cyanophenoxy)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 8500487
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 43026289
2-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethoxy]-N-phenylbenzamide
CID 7981027
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529453
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The IUPAC name of [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate (CID 9318596) is [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate.
What is the SMILES notation for [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The canonical SMILES for [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate is C[C@@H](NC(=O)COC(=O)COc1ccccc1C#N)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The InChIKey is DLFIYGZOVKVHIJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-13(14-6-7-17-18(8-14)28-12-27-17)22-19(23)10-26-20(24)11-25-16-5-3-2-4-15(16)9-21/h2-8,13H,10-12H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate has a molecular weight of 382.37 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate is sourced from PubChem (CID 9318596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).