tert-butyl N-[(1R)-1-[(4S)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate

C26H27F6NO4 — CID 22874328

IUPACtert-butyl N-[(1R)-1-[(4S)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C1COC(=O)[C@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H27F6NO4/c1-24(2,3)37-23(35)33-21(13-16-6-10-18(11-7-16)26(30,31)32)20-14-36-22(34)19(20)12-15-4-8-17(9-5-15)25(27,28)29/h4-11,19-21H,12-14H2,1-3H3,(H,33,35)/t19-,20?,21+/m0/s1
InChIKeyASPBCVXXEIJZIL-SIGULFFNSA-N
MW531.49 g/mol
LogP6.19
Rot. Bonds6

About tert-butyl N-[(1R)-1-[(4S)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate

tert-butyl N-[(1R)-1-[(4S)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 22874328) has the molecular formula C26H27F6NO4 and a molecular weight of 531.49 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[(4S)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[(4S)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
PubChem CID22874328
Molecular FormulaC26H27F6NO4
Molecular Weight531.49 g/mol
Exact Mass531.18
IUPAC Nametert-butyl N-[(1R)-1-[(4S)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C1COC(=O)[C@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H27F6NO4/c1-24(2,3)37-23(35)33-21(13-16-6-10-18(11-7-16)26(30,31)32)20-14-36-22(34)19(20)12-15-4-8-17(9-5-15)25(27,28)29/h4-11,19-21H,12-14H2,1-3H3,(H,33,35)/t19-,20?,21+/m0/s1
InChIKeyASPBCVXXEIJZIL-SIGULFFNSA-N
XLogP6.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[(4S)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[(4S)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate (CID 22874328) is tert-butyl N-[(1R)-1-[(4S)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[(4S)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[(4S)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C1COC(=O)[C@H]1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(1R)-1-[(4S)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is ASPBCVXXEIJZIL-SIGULFFNSA-N. The full InChI is InChI=1S/C26H27F6NO4/c1-24(2,3)37-23(35)33-21(13-16-6-10-18(11-7-16)26(30,31)32)20-14-36-22(34)19(20)12-15-4-8-17(9-5-15)25(27,28)29/h4-11,19-21H,12-14H2,1-3H3,(H,33,35)/t19-,20?,21+/m0/s1.
What are the key properties of tert-butyl N-[(1R)-1-[(4S)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
tert-butyl N-[(1R)-1-[(4S)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 531.49 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[(4S)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 22874328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).