tert-butyl 4-(2-oxooxolan-3-yl)sulfanylpiperidine-1-carboxylate

C14H23NO4S — CID 22989460

IUPACtert-butyl 4-(2-oxooxolan-3-yl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(SC2CCOC2=O)CC1
InChIInChI=1S/C14H23NO4S/c1-14(2,3)19-13(17)15-7-4-10(5-8-15)20-11-6-9-18-12(11)16/h10-11H,4-9H2,1-3H3
InChIKeyPZELUVSNAJNJHQ-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.43
Rot. Bonds2

About tert-butyl 4-(2-oxooxolan-3-yl)sulfanylpiperidine-1-carboxylate

tert-butyl 4-(2-oxooxolan-3-yl)sulfanylpiperidine-1-carboxylate (PubChem CID 22989460) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is tert-butyl 4-(2-oxooxolan-3-yl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-oxooxolan-3-yl)sulfanylpiperidine-1-carboxylate
PubChem CID22989460
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Nametert-butyl 4-(2-oxooxolan-3-yl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(SC2CCOC2=O)CC1
InChIInChI=1S/C14H23NO4S/c1-14(2,3)19-13(17)15-7-4-10(5-8-15)20-11-6-9-18-12(11)16/h10-11H,4-9H2,1-3H3
InChIKeyPZELUVSNAJNJHQ-UHFFFAOYSA-N
XLogP2.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(2-oxooxolan-3-yl)sulfanylpiperidine-1-carboxylate 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-(2-oxooxolan-3-yl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-oxooxolan-3-yl)sulfanylpiperidine-1-carboxylate (CID 22989460) is tert-butyl 4-(2-oxooxolan-3-yl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-oxooxolan-3-yl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-oxooxolan-3-yl)sulfanylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(SC2CCOC2=O)CC1.
What is the InChIKey of tert-butyl 4-(2-oxooxolan-3-yl)sulfanylpiperidine-1-carboxylate?
The InChIKey is PZELUVSNAJNJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-14(2,3)19-13(17)15-7-4-10(5-8-15)20-11-6-9-18-12(11)16/h10-11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2-oxooxolan-3-yl)sulfanylpiperidine-1-carboxylate?
tert-butyl 4-(2-oxooxolan-3-yl)sulfanylpiperidine-1-carboxylate has a molecular weight of 301.41 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-oxooxolan-3-yl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 22989460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).