tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-yl]carbamate

C16H32N2O2S — CID 57068379

IUPACtert-butyl N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-yl]carbamate
SMILESCSCCC(CN1CCC(C)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O2S/c1-13-6-9-18(10-7-13)12-14(8-11-21-5)17-15(19)20-16(2,3)4/h13-14H,6-12H2,1-5H3,(H,17,19)
InChIKeyRHHCMUIQNSQEPJ-UHFFFAOYSA-N
MW316.51 g/mol
LogP3.36
Rot. Bonds6

About tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-yl]carbamate

tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-yl]carbamate (PubChem CID 57068379) has the molecular formula C16H32N2O2S and a molecular weight of 316.51 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-yl]carbamate
PubChem CID57068379
Molecular FormulaC16H32N2O2S
Molecular Weight316.51 g/mol
Exact Mass316.22
IUPAC Nametert-butyl N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-yl]carbamate
SMILESCSCCC(CN1CCC(C)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O2S/c1-13-6-9-18(10-7-13)12-14(8-11-21-5)17-15(19)20-16(2,3)4/h13-14H,6-12H2,1-5H3,(H,17,19)
InChIKeyRHHCMUIQNSQEPJ-UHFFFAOYSA-N
XLogP3.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-yl]carbamate (CID 57068379) is tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-yl]carbamate is CSCCC(CN1CCC(C)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-yl]carbamate?
The InChIKey is RHHCMUIQNSQEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2S/c1-13-6-9-18(10-7-13)12-14(8-11-21-5)17-15(19)20-16(2,3)4/h13-14H,6-12H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-yl]carbamate?
tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-yl]carbamate has a molecular weight of 316.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 57068379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).