tert-butyl N-[[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methyl]carbamate

C19H29FN2O4S — CID 23577320

IUPACtert-butyl N-[[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)CCc2ccc(F)cc2)CC1
InChIInChI=1S/C19H29FN2O4S/c1-19(2,3)26-18(23)21-14-16-8-11-22(12-9-16)27(24,25)13-10-15-4-6-17(20)7-5-15/h4-7,16H,8-14H2,1-3H3,(H,21,23)
InChIKeyUPWCWGOVSNBJIN-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.93
Rot. Bonds6

About tert-butyl N-[[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methyl]carbamate (PubChem CID 23577320) has the molecular formula C19H29FN2O4S and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methyl]carbamate
PubChem CID23577320
Molecular FormulaC19H29FN2O4S
Molecular Weight400.52 g/mol
Exact Mass400.18
IUPAC Nametert-butyl N-[[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)CCc2ccc(F)cc2)CC1
InChIInChI=1S/C19H29FN2O4S/c1-19(2,3)26-18(23)21-14-16-8-11-22(12-9-16)27(24,25)13-10-15-4-6-17(20)7-5-15/h4-7,16H,8-14H2,1-3H3,(H,21,23)
InChIKeyUPWCWGOVSNBJIN-UHFFFAOYSA-N
XLogP2.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.93
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-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methyl]carbamate (CID 23577320) is tert-butyl N-[[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)CCc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl N-[[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is UPWCWGOVSNBJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O4S/c1-19(2,3)26-18(23)21-14-16-8-11-22(12-9-16)27(24,25)13-10-15-4-6-17(20)7-5-15/h4-7,16H,8-14H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 400.52 g/mol, XLogP of 2.93, 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-[2-(4-fluorophenyl)ethylsulfonyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 23577320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).