About tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one
tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one (PubChem CID 162027674) has the molecular formula C28H46N2O8S2
and a molecular weight of 602.82 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one.
Molecular Properties
| Compound Name | tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one |
|---|
| PubChem CID | 162027674 |
|---|
| Molecular Formula | C28H46N2O8S2 |
|---|
| Molecular Weight | 602.82 g/mol |
|---|
| Exact Mass | 602.27 |
|---|
| IUPAC Name | tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one |
|---|
| SMILES | CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(O)(C2CCSC2=O)CC1.O=C1CCCS1 |
|---|
| InChI | InChI=1S/C14H23NO4S.C10H17NO3.C4H6OS/c1-13(2,3)19-12(17)15-7-5-14(18,6-8-15)10-4-9-20-11(10)16;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;5-4-2-1-3-6-4/h10,18H,4-9H2,1-3H3;4-7H2,1-3H3;1-3H2 |
|---|
| InChIKey | YVPHKTPXGNWLIX-UHFFFAOYSA-N |
|---|
| XLogP | 4.65 |
|---|
| TPSA | 130.52 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 1 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 602.82 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thioester', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one?
The IUPAC name of tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one (CID 162027674) is tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one.
What is the SMILES notation for tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one?
The canonical SMILES for tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one is CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(O)(C2CCSC2=O)CC1.O=C1CCCS1.
What is the InChIKey of tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one?
The InChIKey is YVPHKTPXGNWLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S.C10H17NO3.C4H6OS/c1-13(2,3)19-12(17)15-7-5-14(18,6-8-15)10-4-9-20-11(10)16;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;5-4-2-1-3-6-4/h10,18H,4-9H2,1-3H3;4-7H2,1-3H3;1-3H2.
What are the key properties of tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one?
tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one has a molecular weight of 602.82 g/mol, XLogP of 4.65, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-(2-oxothiolan-3-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;thiolan-2-one is sourced from PubChem (CID 162027674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).