tert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate

C25H28F3NO4 — CID 71165638

IUPACtert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC(=O)N1C(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H28F3NO4/c1-17(18-9-8-12-20(15-18)25(26,27)28)32-16-24(19-10-6-5-7-11-19)14-13-21(30)29(24)22(31)33-23(2,3)4/h5-12,15,17H,13-14,16H2,1-4H3/t17-,24-/m1/s1
InChIKeyAQBRERUCUWLWBZ-MZNJEOGPSA-N
MW463.50 g/mol
LogP6.24
Rot. Bonds5

About tert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 71165638) has the molecular formula C25H28F3NO4 and a molecular weight of 463.50 g/mol. Its IUPAC name is tert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID71165638
Molecular FormulaC25H28F3NO4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Nametert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC(=O)N1C(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H28F3NO4/c1-17(18-9-8-12-20(15-18)25(26,27)28)32-16-24(19-10-6-5-7-11-19)14-13-21(30)29(24)22(31)33-23(2,3)4/h5-12,15,17H,13-14,16H2,1-4H3/t17-,24-/m1/s1
InChIKeyAQBRERUCUWLWBZ-MZNJEOGPSA-N
XLogP6.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]ethenyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate
CID 162549675
(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-4-oxa-1,7-diazabicyclo[5.3.2]dodecan-11-one
CID 147696769
[2-[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]-2-oxoethoxy]-trihydroxyphosphanium
CID 88978678
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-methylidene-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate;methane
CID 159489839
N-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide
CID 162546918
benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 135001632
(11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one
CID 143245379
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-hydroxypropan-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpiperidine-1-carboxylate
CID 58701931
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
CID 11641619
benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate
CID 175025310
ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate
CID 173472371
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one
CID 173492536

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate (CID 71165638) is tert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate is C[C@@H](OC[C@@]1(c2ccccc2)CCC(=O)N1C(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is AQBRERUCUWLWBZ-MZNJEOGPSA-N. The full InChI is InChI=1S/C25H28F3NO4/c1-17(18-9-8-12-20(15-18)25(26,27)28)32-16-24(19-10-6-5-7-11-19)14-13-21(30)29(24)22(31)33-23(2,3)4/h5-12,15,17H,13-14,16H2,1-4H3/t17-,24-/m1/s1.
What are the key properties of tert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 463.50 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-oxo-2-phenyl-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71165638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).