[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate

C15H16N2O6S — CID 7842944

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
SMILESN#Cc1ccc(OCC(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H16N2O6S/c16-7-11-1-3-13(4-2-11)22-9-15(19)23-8-14(18)17-12-5-6-24(20,21)10-12/h1-4,12H,5-6,8-10H2,(H,17,18)/t12-/m1/s1
InChIKeyXPVICPUBKWQBIF-GFCCVEGCSA-N
MW352.37 g/mol
LogP-0.22
Rot. Bonds6

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

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate (PubChem CID 7842944) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
PubChem CID7842944
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
SMILESN#Cc1ccc(OCC(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H16N2O6S/c16-7-11-1-3-13(4-2-11)22-9-15(19)23-8-14(18)17-12-5-6-24(20,21)10-12/h1-4,12H,5-6,8-10H2,(H,17,18)/t12-/m1/s1
InChIKeyXPVICPUBKWQBIF-GFCCVEGCSA-N
XLogP-0.22
TPSA122.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7702527
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803774
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 40918116
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 7079987
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 16533866
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-yloxyacetate
CID 3461875
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
2-(4-cyano-2-ethoxyphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7992960
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7843133
2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18165423

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate (CID 7842944) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate is N#Cc1ccc(OCC(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The InChIKey is XPVICPUBKWQBIF-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16N2O6S/c16-7-11-1-3-13(4-2-11)22-9-15(19)23-8-14(18)17-12-5-6-24(20,21)10-12/h1-4,12H,5-6,8-10H2,(H,17,18)/t12-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate has a molecular weight of 352.37 g/mol, XLogP of -0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 7842944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).