tert-butyl N-[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C21H31FN2O3S — CID 90996715

IUPACtert-butyl N-[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Sc2ccc(F)cc2)CC1
InChIInChI=1S/C21H31FN2O3S/c1-14(2)18(23-20(26)27-21(3,4)5)19(25)24-12-10-17(11-13-24)28-16-8-6-15(22)7-9-16/h6-9,14,17-18H,10-13H2,1-5H3,(H,23,26)/t18-/m0/s1
InChIKeyAHKISOHMJUVCKF-SFHVURJKSA-N
MW410.56 g/mol
LogP4.46
Rot. Bonds5

About tert-butyl N-[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90996715) has the molecular formula C21H31FN2O3S and a molecular weight of 410.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID90996715
Molecular FormulaC21H31FN2O3S
Molecular Weight410.56 g/mol
Exact Mass410.20
IUPAC Nametert-butyl N-[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Sc2ccc(F)cc2)CC1
InChIInChI=1S/C21H31FN2O3S/c1-14(2)18(23-20(26)27-21(3,4)5)19(25)24-12-10-17(11-13-24)28-16-8-6-15(22)7-9-16/h6-9,14,17-18H,10-13H2,1-5H3,(H,23,26)/t18-/m0/s1
InChIKeyAHKISOHMJUVCKF-SFHVURJKSA-N
XLogP4.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90996715) is tert-butyl N-[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Sc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AHKISOHMJUVCKF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31FN2O3S/c1-14(2)18(23-20(26)27-21(3,4)5)19(25)24-12-10-17(11-13-24)28-16-8-6-15(22)7-9-16/h6-9,14,17-18H,10-13H2,1-5H3,(H,23,26)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 410.56 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90996715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).