tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate

C13H19F3N2O4S — CID 171884906

IUPACtert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H19F3N2O4S/c1-12(2,3)22-11(21)17-5-4-7(19)9(20)10-18-8(6-23-10)13(14,15)16/h6-7,9,19-20H,4-5H2,1-3H3,(H,17,21)
InChIKeyCWFMECHZWVHVND-UHFFFAOYSA-N
MW356.37 g/mol
LogP2.47
Rot. Bonds5

About tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate

tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate (PubChem CID 171884906) has the molecular formula C13H19F3N2O4S and a molecular weight of 356.37 g/mol. Its IUPAC name is tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate
PubChem CID171884906
Molecular FormulaC13H19F3N2O4S
Molecular Weight356.37 g/mol
Exact Mass356.10
IUPAC Nametert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H19F3N2O4S/c1-12(2,3)22-11(21)17-5-4-7(19)9(20)10-18-8(6-23-10)13(14,15)16/h6-7,9,19-20H,4-5H2,1-3H3,(H,17,21)
InChIKeyCWFMECHZWVHVND-UHFFFAOYSA-N
XLogP2.47
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 138455984
5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid
CID 171884428
tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170831615
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid
CID 171885782
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol
CID 171879530
tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate
CID 171884237
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 171885432
tert-butyl N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885371
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate (CID 171884906) is tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1nc(C(F)(F)F)cs1.
What is the InChIKey of tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate?
The InChIKey is CWFMECHZWVHVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O4S/c1-12(2,3)22-11(21)17-5-4-7(19)9(20)10-18-8(6-23-10)13(14,15)16/h6-7,9,19-20H,4-5H2,1-3H3,(H,17,21).
What are the key properties of tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate?
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate has a molecular weight of 356.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate is sourced from PubChem (CID 171884906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).