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

C21H31FN2O3S — CID 90897806

IUPAC[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate
SMILESCC(C)[C@H](OC(=O)NC(C)(C)C)C(=O)N1CCC(Sc2ccc(F)cc2)CC1
InChIInChI=1S/C21H31FN2O3S/c1-14(2)18(27-20(26)23-21(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
InChIKeyQEIGXSKJSTXJOB-SFHVURJKSA-N
MW410.56 g/mol
LogP4.46
Rot. Bonds5

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

[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate (PubChem CID 90897806) has the molecular formula C21H31FN2O3S and a molecular weight of 410.56 g/mol. Its IUPAC name is [(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate
PubChem CID90897806
Molecular FormulaC21H31FN2O3S
Molecular Weight410.56 g/mol
Exact Mass410.20
IUPAC Name[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate
SMILESCC(C)[C@H](OC(=O)NC(C)(C)C)C(=O)N1CCC(Sc2ccc(F)cc2)CC1
InChIInChI=1S/C21H31FN2O3S/c1-14(2)18(27-20(26)23-21(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
InChIKeyQEIGXSKJSTXJOB-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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Related Compounds

2-((4-fluorophenyl)thio)-N-((1-(2-methoxyethyl)piperidin-4-yl)methyl)acetamide
CID 45558648
Methyl 4-({2-[(4-fluorophenyl)sulfanyl]acetamido}methyl)piperidine-1-carboxylate
CID 49688809
3-(4-fluorophenyl)sulfanyl-2-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]propanamide
CID 71856835
N1-[2-(4-fluorophenylthio)-1-methylethyl]-N2-isopropoxycarbonyl-L-valinamide
CID 53780799
propan-2-yl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-[1-(4-fluorophenyl)sulfanylpropan-2-yl]carbamate
CID 67687442
propan-2-yl N-[1-[1-(4-fluorophenyl)sulfanylpropan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76068443
t-butyl[(1S)-1-({4-[(4-fluorophenyl)thio]piperidin-1-yl}carbonyl)-2-methylpropyl]carbamate
CID 90996715
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355180
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355183
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355195
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355198
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651020

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate (CID 90897806) is [(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate is CC(C)[C@H](OC(=O)NC(C)(C)C)C(=O)N1CCC(Sc2ccc(F)cc2)CC1.
What is the InChIKey of [(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate?
The InChIKey is QEIGXSKJSTXJOB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31FN2O3S/c1-14(2)18(27-20(26)23-21(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 [(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate?
[(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate 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 [(2S)-1-[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 90897806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).