tert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-1-carboxylate

C16H29NO4S — CID 99810850

IUPACtert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)CSC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO4S/c1-12(2)20-14(18)11-22-10-13-7-6-8-17(9-13)15(19)21-16(3,4)5/h12-13H,6-11H2,1-5H3/t13-/m1/s1
InChIKeyPJXLNUBCMMLYRI-CYBMUJFWSA-N
MW331.48 g/mol
LogP3.32
Rot. Bonds5

About tert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 99810850) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-1-carboxylate
PubChem CID99810850
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Nametert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)CSC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO4S/c1-12(2)20-14(18)11-22-10-13-7-6-8-17(9-13)15(19)21-16(3,4)5/h12-13H,6-11H2,1-5H3/t13-/m1/s1
InChIKeyPJXLNUBCMMLYRI-CYBMUJFWSA-N
XLogP3.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-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

Related Compounds

tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate
CID 71629066
tert-butyl 3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 69161841
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate
CID 71302834
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl (3S)-3-[dideuterio(hydroxy)methyl]piperidine-1-carboxylate
CID 151334292
tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate
CID 83913154
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 66564538
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-1-carboxylate (CID 99810850) is tert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-1-carboxylate is CC(C)OC(=O)CSC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is PJXLNUBCMMLYRI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H29NO4S/c1-12(2)20-14(18)11-22-10-13-7-6-8-17(9-13)15(19)21-16(3,4)5/h12-13H,6-11H2,1-5H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 331.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 99810850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).