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

C23H23F6NO4 — CID 58718555

IUPACtert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](C=O)(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C23H23F6NO4/c1-20(2,3)34-19(32)30-21(13-31,16-7-5-4-6-8-16)14-33-12-15-9-17(22(24,25)26)11-18(10-15)23(27,28)29/h4-11,13H,12,14H2,1-3H3,(H,30,32)/t21-/m1/s1
InChIKeyCLLLDYDPMSWMOE-OAQYLSRUSA-N
MW491.43 g/mol
LogP5.86
Rot. Bonds7

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

tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate (PubChem CID 58718555) has the molecular formula C23H23F6NO4 and a molecular weight of 491.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate
PubChem CID58718555
Molecular FormulaC23H23F6NO4
Molecular Weight491.43 g/mol
Exact Mass491.15
IUPAC Nametert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](C=O)(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C23H23F6NO4/c1-20(2,3)34-19(32)30-21(13-31,16-7-5-4-6-8-16)14-33-12-15-9-17(22(24,25)26)11-18(10-15)23(27,28)29/h4-11,13H,12,14H2,1-3H3,(H,30,32)/t21-/m1/s1
InChIKeyCLLLDYDPMSWMOE-OAQYLSRUSA-N
XLogP5.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate
CID 22960795
tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
CID 22859116
[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate
CID 87870089
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile
CID 86602763
ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate
CID 58718558
(3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal
CID 89058329
(2S)-4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-ol
CID 11625637
tert-butyl N-[1-[3-(hydroxymethyl)phenyl]-1-phenylethyl]carbamate
CID 69174431
methoxymethylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 91476409
tert-butyl (3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine-1-carboxylate
CID 89380615
tert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate
CID 87841982
tert-butyl N-[(2S)-4,4-bis(benzenesulfonyl)-2-(4-chlorophenyl)-1-oxobutan-2-yl]carbamate
CID 102266029

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate (CID 58718555) is tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@](C=O)(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate?
The InChIKey is CLLLDYDPMSWMOE-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23F6NO4/c1-20(2,3)34-19(32)30-21(13-31,16-7-5-4-6-8-16)14-33-12-15-9-17(22(24,25)26)11-18(10-15)23(27,28)29/h4-11,13H,12,14H2,1-3H3,(H,30,32)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate has a molecular weight of 491.43 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 58718555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).