tert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate

C20H22F3NO4 — CID 175686655

IUPACtert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)c1ccc(-c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO4/c1-19(2,3)28-18(26)24-16(12-25)14-10-8-13(9-11-14)15-6-4-5-7-17(15)27-20(21,22)23/h4-11,16,25H,12H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyHVSLQCCGVDTNSB-INIZCTEOSA-N
MW397.39 g/mol
LogP4.81
Rot. Bonds5

About tert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate

tert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate (PubChem CID 175686655) has the molecular formula C20H22F3NO4 and a molecular weight of 397.39 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate
PubChem CID175686655
Molecular FormulaC20H22F3NO4
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC Nametert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)c1ccc(-c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO4/c1-19(2,3)28-18(26)24-16(12-25)14-10-8-13(9-11-14)15-6-4-5-7-17(15)27-20(21,22)23/h4-11,16,25H,12H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyHVSLQCCGVDTNSB-INIZCTEOSA-N
XLogP4.81
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
tert-butyl N-[1-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 140747337
tert-butyl N-[(1R)-1-[4-(fluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 135263500
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane
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tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
CID 125041772
tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101201490
tert-butyl N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 175207893

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate (CID 175686655) is tert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)c1ccc(-c2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate?
The InChIKey is HVSLQCCGVDTNSB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22F3NO4/c1-19(2,3)28-18(26)24-16(12-25)14-10-8-13(9-11-14)15-6-4-5-7-17(15)27-20(21,22)23/h4-11,16,25H,12H2,1-3H3,(H,24,26)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate?
tert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate has a molecular weight of 397.39 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-hydroxy-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 175686655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).