tert-butyl 4-(2-ethoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate

C14H25NO4S — CID 177337623

IUPACtert-butyl 4-(2-ethoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate
SMILESCCOC(=O)CSC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H25NO4S/c1-5-18-12(16)10-20-11-6-8-15(9-7-11)13(17)19-14(2,3)4/h11H,5-10H2,1-4H3
InChIKeyUHOLOFOHJJYXNQ-UHFFFAOYSA-N
MW303.42 g/mol
LogP2.68
Rot. Bonds4

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

tert-butyl 4-(2-ethoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate (PubChem CID 177337623) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is tert-butyl 4-(2-ethoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate
PubChem CID177337623
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Nametert-butyl 4-(2-ethoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate
SMILESCCOC(=O)CSC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H25NO4S/c1-5-18-12(16)10-20-11-6-8-15(9-7-11)13(17)19-14(2,3)4/h11H,5-10H2,1-4H3
InChIKeyUHOLOFOHJJYXNQ-UHFFFAOYSA-N
XLogP2.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate (CID 177337623) is tert-butyl 4-(2-ethoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate is CCOC(=O)CSC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-ethoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate?
The InChIKey is UHOLOFOHJJYXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-5-18-12(16)10-20-11-6-8-15(9-7-11)13(17)19-14(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-(2-ethoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate?
tert-butyl 4-(2-ethoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate has a molecular weight of 303.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 177337623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).