tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

C19H23F3N2O4 — CID 90335291

IUPACtert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](c2nc3cc(OC(F)(F)F)ccc3o2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23F3N2O4/c1-11-5-6-12(10-24(11)17(25)28-18(2,3)4)16-23-14-9-13(27-19(20,21)22)7-8-15(14)26-16/h7-9,11-12H,5-6,10H2,1-4H3/t11-,12-/m1/s1
InChIKeyZGGCVTQRJLICKH-VXGBXAGGSA-N
MW400.40 g/mol
LogP5.23
Rot. Bonds2

About tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (PubChem CID 90335291) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
PubChem CID90335291
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Nametert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](c2nc3cc(OC(F)(F)F)ccc3o2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23F3N2O4/c1-11-5-6-12(10-24(11)17(25)28-18(2,3)4)16-23-14-9-13(27-19(20,21)22)7-8-15(14)26-16/h7-9,11-12H,5-6,10H2,1-4H3/t11-,12-/m1/s1
InChIKeyZGGCVTQRJLICKH-VXGBXAGGSA-N
XLogP5.23
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate
CID 90335364
(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
CID 90121696
2-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethoxy)-1,3-benzoxazole
CID 90121688
tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate
CID 170951246
tert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate
CID 113269152
[5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone
CID 71502840
[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 78321968
tert-butyl (2S,4S)-4-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507542
2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone
CID 170837803
tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate
CID 170031405
tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71114210
tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 118638107

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (CID 90335291) is tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is C[C@@H]1CC[C@@H](c2nc3cc(OC(F)(F)F)ccc3o2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is ZGGCVTQRJLICKH-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c1-11-5-6-12(10-24(11)17(25)28-18(2,3)4)16-23-14-9-13(27-19(20,21)22)7-8-15(14)26-16/h7-9,11-12H,5-6,10H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 400.40 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90335291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).