tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate

C18H21F3N2O3 — CID 58817530

IUPACtert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2noc3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C18H21F3N2O3/c1-17(2,3)25-16(24)23-8-6-11(7-9-23)15-13-10-12(18(19,20)21)4-5-14(13)26-22-15/h4-5,10-11H,6-9H2,1-3H3
InChIKeyBKRJPAMIIKWHEL-UHFFFAOYSA-N
MW370.37 g/mol
LogP4.96
Rot. Bonds1

About tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate (PubChem CID 58817530) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate
PubChem CID58817530
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Nametert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2noc3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C18H21F3N2O3/c1-17(2,3)25-16(24)23-8-6-11(7-9-23)15-13-10-12(18(19,20)21)4-5-14(13)26-22-15/h4-5,10-11H,6-9H2,1-3H3
InChIKeyBKRJPAMIIKWHEL-UHFFFAOYSA-N
XLogP4.96
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
tert-butyl 4-(6-fluoro-7-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;ethane
CID 142164386
tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate
CID 170172496
tert-butyl 4-[7-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate;3-piperidin-4-yl-7-(trifluoromethyl)-1,2-benzoxazole;hydrochloride
CID 161086439
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 123386531
tert-butyl (3R)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 134308726
tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole
CID 165014736
tert-butyl 4-(5-tert-butyl-2-hydroxyphenyl)piperidine-1-carboxylate
CID 171109282
6-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
CID 171922181
tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 24803442
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate (CID 58817530) is tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2noc3ccc(C(F)(F)F)cc23)CC1.
What is the InChIKey of tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate?
The InChIKey is BKRJPAMIIKWHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-17(2,3)25-16(24)23-8-6-11(7-9-23)15-13-10-12(18(19,20)21)4-5-14(13)26-22-15/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate has a molecular weight of 370.37 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58817530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).