methyl (3S)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxylate

C13H20N2O4S — CID 78919504

IUPACmethyl (3S)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)CCN2CCSC2=O)C1
InChIInChI=1S/C13H20N2O4S/c1-19-12(17)10-3-2-5-15(9-10)11(16)4-6-14-7-8-20-13(14)18/h10H,2-9H2,1H3/t10-/m0/s1
InChIKeyRVDMYCDRVINMRO-JTQLQIEISA-N
MW300.38 g/mol
LogP0.96
Rot. Bonds4

About methyl (3S)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxylate

methyl (3S)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxylate (PubChem CID 78919504) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl (3S)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxylate
PubChem CID78919504
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl (3S)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)CCN2CCSC2=O)C1
InChIInChI=1S/C13H20N2O4S/c1-19-12(17)10-3-2-5-15(9-10)11(16)4-6-14-7-8-20-13(14)18/h10H,2-9H2,1H3/t10-/m0/s1
InChIKeyRVDMYCDRVINMRO-JTQLQIEISA-N
XLogP0.96
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl (3S)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxylate 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-(3-methoxycarbonylpiperidin-1-yl)-4-oxobutanoic acid
CID 110465779
methyl (3S)-1-(4-methylpentanoyl)piperidine-3-carboxylate
CID 78919532
methyl 1-(4-hydroxybutanoyl)piperidine-3-carboxylate
CID 115538681
5-(3-methoxycarbonylpiperidin-1-yl)-5-oxopentanoic acid
CID 115534000
methyl 1-(3-cyclopentylpropanoyl)piperidine-3-carboxylate
CID 78919049
methyl 1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperidine-3-carboxylate
CID 78919114
3-(3-methoxycarbonylpiperidin-1-yl)-3-oxopropanoic acid
CID 115538673
methyl 1-octadecanoylpiperidine-3-carboxylate
CID 108731341
methyl 1-[3-(2,2-dimethylpropanoylamino)propanoyl]piperidine-3-carboxylate
CID 78919240
methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate
CID 110459560
methyl 1-(6-acetamidohexanoyl)piperidine-3-carboxylate
CID 78918849
methyl (3S)-1-(2-cyclopentylacetyl)piperidine-3-carboxylate
CID 78919382

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxylate (CID 78919504) is methyl (3S)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)CCN2CCSC2=O)C1.
What is the InChIKey of methyl (3S)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxylate?
The InChIKey is RVDMYCDRVINMRO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-19-12(17)10-3-2-5-15(9-10)11(16)4-6-14-7-8-20-13(14)18/h10H,2-9H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxylate?
methyl (3S)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 78919504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).