methyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate

C11H13NO4S — CID 101164706

IUPACmethyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCS1(=O)=O
InChIInChI=1S/C11H13NO4S/c1-16-11(13)10(9-5-3-2-4-6-9)12-7-8-17(12,14)15/h2-6,10H,7-8H2,1H3
InChIKeyCIFXXPJPJISFKF-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.55
Rot. Bonds3

About methyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate

methyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate (PubChem CID 101164706) has the molecular formula C11H13NO4S and a molecular weight of 255.30 g/mol. Its IUPAC name is methyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate
PubChem CID101164706
Molecular FormulaC11H13NO4S
Molecular Weight255.30 g/mol
Exact Mass255.06
IUPAC Namemethyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCS1(=O)=O
InChIInChI=1S/C11H13NO4S/c1-16-11(13)10(9-5-3-2-4-6-9)12-7-8-17(12,14)15/h2-6,10H,7-8H2,1H3
InChIKeyCIFXXPJPJISFKF-UHFFFAOYSA-N
XLogP0.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate 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

4-(2-methoxy-2-oxo-1-phenylethyl)piperazine-1-carboxylic acid
CID 22353154
methyl 2-phenyl-2-piperidin-1-ylacetate
CID 12957460
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-phenylacetic acid
CID 24688909
methyl (2R)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylacetate
CID 95335169
methyl (2S)-2-phenyl-2-[(2R)-2-phenylpyrrolidin-1-yl]acetate
CID 102206721
methyl 2-phenyl-2-(4-piperidin-4-ylpiperidin-1-yl)acetate
CID 146045375
methyl (2S)-2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate
CID 7327391
1-(2-methoxy-2-oxo-1-phenylethyl)-6-oxopyridine-3-carboxylic acid
CID 62109020
1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 62109452
methyl 2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate bromide
CID 43831496
methyl 2-[4-[4-(butanoylamino)phenyl]piperazin-1-yl]-2-phenylacetate
CID 16666781
methyl 2-cyclopropyl-2-phenylacetate
CID 82075532

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate?
The IUPAC name of methyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate (CID 101164706) is methyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate.
What is the SMILES notation for methyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate?
The canonical SMILES for methyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate is COC(=O)C(c1ccccc1)N1CCS1(=O)=O.
What is the InChIKey of methyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate?
The InChIKey is CIFXXPJPJISFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-16-11(13)10(9-5-3-2-4-6-9)12-7-8-17(12,14)15/h2-6,10H,7-8H2,1H3.
What are the key properties of methyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate?
methyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate has a molecular weight of 255.30 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate is sourced from PubChem (CID 101164706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).