tert-butyl N-[5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate

C13H19F3N2O3S — CID 176679484

IUPACtert-butyl N-[5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(F)(F)F)C(O)c1nccs1
InChIInChI=1S/C13H19F3N2O3S/c1-12(2,3)21-11(20)18-8(4-5-13(14,15)16)9(19)10-17-6-7-22-10/h6-9,19H,4-5H2,1-3H3,(H,18,20)
InChIKeyFYKOZFURJQPDCD-UHFFFAOYSA-N
MW340.37 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl N-[5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate

tert-butyl N-[5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate (PubChem CID 176679484) has the molecular formula C13H19F3N2O3S and a molecular weight of 340.37 g/mol. Its IUPAC name is tert-butyl N-[5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate
PubChem CID176679484
Molecular FormulaC13H19F3N2O3S
Molecular Weight340.37 g/mol
Exact Mass340.11
IUPAC Nametert-butyl N-[5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(F)(F)F)C(O)c1nccs1
InChIInChI=1S/C13H19F3N2O3S/c1-12(2,3)21-11(20)18-8(4-5-13(14,15)16)9(19)10-17-6-7-22-10/h6-9,19H,4-5H2,1-3H3,(H,18,20)
InChIKeyFYKOZFURJQPDCD-UHFFFAOYSA-N
XLogP3.41
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[([1,3]-Thiazol-2-yl)hydroxymethyl]-1-N-(tert-butoxycarbonyl)-(2S)-pyrrolidine
CID 10265907
2,2,2-trifluoro-N-[2-hydroxy-1-piperidin-4-yl-2-(1,3-thiazol-2-yl)ethyl]acetamide
CID 53688219
(2R,3R)-3-methoxy-1-(1,3-thiazol-2-yl)pentan-2-amine;2,2,2-trifluoroacetic acid
CID 161244950
5-hydroxy-N-[(2S)-6,6,6-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)hexan-2-yl]hexanamide
CID 176185237
(2S)-2-amino-5,5,5-trifluoro-1-(1,3-thiazol-2-yl)pentan-1-ol
CID 176185244
tert-butyl N-[(2S)-6,6,6-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)hexan-2-yl]carbamate
CID 176185353
(2S)-2-amino-5,5,5-trifluoro-1-(1,3-thiazol-2-yl)pentan-1-ol;hydrochloride
CID 176185380
(2S)-2-amino-6,6,6-trifluoro-1-(1,3-thiazol-2-yl)hexan-1-ol
CID 176185383
(2S)-2-amino-N-[(2S)-5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]propanamide
CID 176185430
(2S)-2-amino-6,6,6-trifluoro-1-(1,3-thiazol-2-yl)hexan-1-ol;hydrochloride
CID 176185439
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]propan-2-yl]carbamate
CID 176185452
tert-butyl N-[(2S)-5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate
CID 176185456

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate (CID 176679484) is tert-butyl N-[5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCC(F)(F)F)C(O)c1nccs1.
What is the InChIKey of tert-butyl N-[5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate?
The InChIKey is FYKOZFURJQPDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3S/c1-12(2,3)21-11(20)18-8(4-5-13(14,15)16)9(19)10-17-6-7-22-10/h6-9,19H,4-5H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate?
tert-butyl N-[5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate has a molecular weight of 340.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5,5,5-trifluoro-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate is sourced from PubChem (CID 176679484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).