tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)sulfanylpiperidine-1-carboxylate

C16H29NO4S — CID 67357155

IUPACtert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)sulfanylpiperidine-1-carboxylate
SMILESCCOC(=O)CC(C)SC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4S/c1-6-20-14(18)11-12(2)22-13-9-7-8-10-17(13)15(19)21-16(3,4)5/h12-13H,6-11H2,1-5H3
InChIKeyCCGFEELZISTPJG-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.81
Rot. Bonds5

About tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)sulfanylpiperidine-1-carboxylate

tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)sulfanylpiperidine-1-carboxylate (PubChem CID 67357155) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)sulfanylpiperidine-1-carboxylate
PubChem CID67357155
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Nametert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)sulfanylpiperidine-1-carboxylate
SMILESCCOC(=O)CC(C)SC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4S/c1-6-20-14(18)11-12(2)22-13-9-7-8-10-17(13)15(19)21-16(3,4)5/h12-13H,6-11H2,1-5H3
InChIKeyCCGFEELZISTPJG-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)sulfanylpiperidine-1-carboxylate (CID 67357155) is tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)sulfanylpiperidine-1-carboxylate is CCOC(=O)CC(C)SC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)sulfanylpiperidine-1-carboxylate?
The InChIKey is CCGFEELZISTPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4S/c1-6-20-14(18)11-12(2)22-13-9-7-8-10-17(13)15(19)21-16(3,4)5/h12-13H,6-11H2,1-5H3.
What are the key properties of tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)sulfanylpiperidine-1-carboxylate?
tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)sulfanylpiperidine-1-carboxylate has a molecular weight of 331.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 67357155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).