1-O-tert-butyl 4-O-ethyl 4-methylsulfanylpiperidine-1,4-dicarboxylate

C14H25NO4S — CID 66977220

IUPAC1-O-tert-butyl 4-O-ethyl 4-methylsulfanylpiperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(SC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H25NO4S/c1-6-18-11(16)14(20-5)7-9-15(10-8-14)12(17)19-13(2,3)4/h6-10H2,1-5H3
InChIKeyLRGKTXXUBMJMIC-UHFFFAOYSA-N
MW303.42 g/mol
LogP2.68
Rot. Bonds3

About 1-O-tert-butyl 4-O-ethyl 4-methylsulfanylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-methylsulfanylpiperidine-1,4-dicarboxylate (PubChem CID 66977220) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-methylsulfanylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-methylsulfanylpiperidine-1,4-dicarboxylate
PubChem CID66977220
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-methylsulfanylpiperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(SC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H25NO4S/c1-6-18-11(16)14(20-5)7-9-15(10-8-14)12(17)19-13(2,3)4/h6-10H2,1-5H3
InChIKeyLRGKTXXUBMJMIC-UHFFFAOYSA-N
XLogP2.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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 1-O-tert-butyl 4-O-ethyl 4-methylsulfanylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-methylsulfanylpiperidine-1,4-dicarboxylate (CID 66977220) is 1-O-tert-butyl 4-O-ethyl 4-methylsulfanylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-methylsulfanylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-methylsulfanylpiperidine-1,4-dicarboxylate is CCOC(=O)C1(SC)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-methylsulfanylpiperidine-1,4-dicarboxylate?
The InChIKey is LRGKTXXUBMJMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-6-18-11(16)14(20-5)7-9-15(10-8-14)12(17)19-13(2,3)4/h6-10H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-methylsulfanylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-methylsulfanylpiperidine-1,4-dicarboxylate has a molecular weight of 303.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-methylsulfanylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 66977220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).