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

C16H18N2O6S — CID 9140794

IUPAC[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
SMILESC[C@@]1(NC(=O)COC(=O)COc2ccc(C#N)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O6S/c1-16(6-7-25(21,22)11-16)18-14(19)9-24-15(20)10-23-13-4-2-12(8-17)3-5-13/h2-5H,6-7,9-11H2,1H3,(H,18,19)/t16-/m1/s1
InChIKeyJCCDYKXENUOEGC-MRXNPFEDSA-N
MW366.40 g/mol
LogP0.17
Rot. Bonds6

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

[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate (PubChem CID 9140794) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
PubChem CID9140794
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
SMILESC[C@@]1(NC(=O)COC(=O)COc2ccc(C#N)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O6S/c1-16(6-7-25(21,22)11-16)18-14(19)9-24-15(20)10-23-13-4-2-12(8-17)3-5-13/h2-5H,6-7,9-11H2,1H3,(H,18,19)/t16-/m1/s1
InChIKeyJCCDYKXENUOEGC-MRXNPFEDSA-N
XLogP0.17
TPSA122.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 8821291
2-(3-cyanophenoxy)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7963914
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7570596
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704746
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011225
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580606
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7842944
2-(3,5-dichlorophenoxy)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7848446
2-(3-chlorophenoxy)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7818825
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7780940
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7951647
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569481

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The IUPAC name of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate (CID 9140794) is [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate is C[C@@]1(NC(=O)COC(=O)COc2ccc(C#N)cc2)CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The InChIKey is JCCDYKXENUOEGC-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-16(6-7-25(21,22)11-16)18-14(19)9-24-15(20)10-23-13-4-2-12(8-17)3-5-13/h2-5H,6-7,9-11H2,1H3,(H,18,19)/t16-/m1/s1.
What are the key properties of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate has a molecular weight of 366.40 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 9140794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).