tert-butyl N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylcarbamate

C15H20F3NO3 — CID 59536854

IUPACtert-butyl N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(CO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H20F3NO3/c1-14(2,3)22-13(21)19(4)12(9-20)10-6-5-7-11(8-10)15(16,17)18/h5-8,12,20H,9H2,1-4H3
InChIKeyQBKQDZCXWNMSIE-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylcarbamate

tert-butyl N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylcarbamate (PubChem CID 59536854) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylcarbamate
PubChem CID59536854
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Nametert-butyl N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(CO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H20F3NO3/c1-14(2,3)22-13(21)19(4)12(9-20)10-6-5-7-11(8-10)15(16,17)18/h5-8,12,20H,9H2,1-4H3
InChIKeyQBKQDZCXWNMSIE-UHFFFAOYSA-N
XLogP3.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Carbamic acid, N-((1R)-2-hydroxy-1-phenylethyl)-, 1,1-dimethylethyl ester
CID 7016461
tert-butyl N-((1S)-1-(3-fluorophenyl)-2-hydroxyethyl)carbamate
CID 66763747
tert-Butyl (2-hydroxy-1-phenylethyl)carbamate
CID 5050210
(S)-2-((N-tert-Butoxycarbonyl)amino)-2-phenylethanol
CID 7016462
tert-butyl N-((3-(2-hydroxyethyl)phenyl)methyl)carbamate
CID 72207051
(2S,3S)-1-t-Butyloxycarbonyl-3-hydroxy-2-phenylpiperidine
CID 10901890
tert-Butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 11140388
methyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 11310975
Rac-(2R,4R,5R)-tert-butyl 4-fluoro-5-hydroxy-2-(p-tolyl)piperidine-1-carboxylate
CID 132919078
tert-butyl N-[(1R,2R)-2-hydroxy-1-phenylpropyl]carbamate
CID 10634505
tert-butyl (2S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 11300376
(r)-2-(N-boc-N-methylamino)-2-phenylethanol
CID 10911980

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylcarbamate (CID 59536854) is tert-butyl N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(CO)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylcarbamate?
The InChIKey is QBKQDZCXWNMSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-14(2,3)22-13(21)19(4)12(9-20)10-6-5-7-11(8-10)15(16,17)18/h5-8,12,20H,9H2,1-4H3.
What are the key properties of tert-butyl N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylcarbamate has a molecular weight of 319.32 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 59536854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).