ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate

C13H25NO3S — CID 58144146

IUPACethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CS(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H25NO3S/c1-5-17-12(15)14-8-6-11(7-9-14)10-18(16)13(2,3)4/h11H,5-10H2,1-4H3
InChIKeyLHSRMELGEPQYEL-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.40
Rot. Bonds3

About ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate

ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate (PubChem CID 58144146) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate
PubChem CID58144146
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Nameethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CS(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H25NO3S/c1-5-17-12(15)14-8-6-11(7-9-14)10-18(16)13(2,3)4/h11H,5-10H2,1-4H3
InChIKeyLHSRMELGEPQYEL-UHFFFAOYSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate (CID 58144146) is ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate is CCOC(=O)N1CCC(CS(=O)C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate?
The InChIKey is LHSRMELGEPQYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-5-17-12(15)14-8-6-11(7-9-14)10-18(16)13(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate?
ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate has a molecular weight of 275.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 58144146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).