tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate

C22H23F6NO3 — CID 22859116

IUPACtert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C22H23F6NO3/c1-20(2,3)32-19(30)29-18(15-7-5-4-6-8-15)13-31-12-14-9-16(21(23,24)25)11-17(10-14)22(26,27)28/h4-11,18H,12-13H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeyZXDZHKPEGZKESP-GOSISDBHSA-N
MW463.42 g/mol
LogP6.51
Rot. Bonds6

About tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate (PubChem CID 22859116) has the molecular formula C22H23F6NO3 and a molecular weight of 463.42 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
PubChem CID22859116
Molecular FormulaC22H23F6NO3
Molecular Weight463.42 g/mol
Exact Mass463.16
IUPAC Nametert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C22H23F6NO3/c1-20(2,3)32-19(30)29-18(15-7-5-4-6-8-15)13-31-12-14-9-16(21(23,24)25)11-17(10-14)22(26,27)28/h4-11,18H,12-13H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeyZXDZHKPEGZKESP-GOSISDBHSA-N
XLogP6.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.42
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
2-amino-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]acetamide
CID 19049368
tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate
CID 58718555
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate
CID 86749907
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate
CID 53330429
tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate
CID 171548047
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
CID 162418431
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate (CID 22859116) is tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate?
The InChIKey is ZXDZHKPEGZKESP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23F6NO3/c1-20(2,3)32-19(30)29-18(15-7-5-4-6-8-15)13-31-12-14-9-16(21(23,24)25)11-17(10-14)22(26,27)28/h4-11,18H,12-13H2,1-3H3,(H,29,30)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate?
tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate has a molecular weight of 463.42 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate is sourced from PubChem (CID 22859116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).