[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

C17H20N2O6S — CID 7983820

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O6S/c1-12(25-15-5-3-13(9-18)4-6-15)17(21)24-10-16(20)19(2)14-7-8-26(22,23)11-14/h3-6,12,14H,7-8,10-11H2,1-2H3/t12-,14-/m1/s1
InChIKeyCWNNRVHNGLJGMD-TZMCWYRMSA-N
MW380.42 g/mol
LogP0.51
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 7983820) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID7983820
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O6S/c1-12(25-15-5-3-13(9-18)4-6-15)17(21)24-10-16(20)19(2)14-7-8-26(22,23)11-14/h3-6,12,14H,7-8,10-11H2,1-2H3/t12-,14-/m1/s1
InChIKeyCWNNRVHNGLJGMD-TZMCWYRMSA-N
XLogP0.51
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 16540662
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7843133
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598191
N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41437035
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16540663
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7702527
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-methylacetamide
CID 2317878
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 16533866
2-(4-cyanophenoxy)-N-cyclopropyl-N-methylacetamide
CID 43243621

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (CID 7983820) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is CWNNRVHNGLJGMD-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-12(25-15-5-3-13(9-18)4-6-15)17(21)24-10-16(20)19(2)14-7-8-26(22,23)11-14/h3-6,12,14H,7-8,10-11H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 380.42 g/mol, XLogP of 0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7983820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).