tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate

C25H27F6NO3 — CID 19960250

IUPACtert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C25H27F6NO3/c1-22(2,3)35-21(33)32-11-7-10-23(32,18-8-5-4-6-9-18)16-34-15-17-12-19(24(26,27)28)14-20(13-17)25(29,30)31/h4-6,8-9,12-14H,7,10-11,15-16H2,1-3H3
InChIKeySGTAZIYQZJWVIK-UHFFFAOYSA-N
MW503.48 g/mol
LogP7.17
Rot. Bonds5

About tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate

tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate (PubChem CID 19960250) has the molecular formula C25H27F6NO3 and a molecular weight of 503.48 g/mol. Its IUPAC name is tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate
PubChem CID19960250
Molecular FormulaC25H27F6NO3
Molecular Weight503.48 g/mol
Exact Mass503.19
IUPAC Nametert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C25H27F6NO3/c1-22(2,3)35-21(33)32-11-7-10-23(32,18-8-5-4-6-9-18)16-34-15-17-12-19(24(26,27)28)14-20(13-17)25(29,30)31/h4-6,8-9,12-14H,7,10-11,15-16H2,1-3H3
InChIKeySGTAZIYQZJWVIK-UHFFFAOYSA-N
XLogP7.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid
CID 19960197
tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123270754
methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate
CID 10414699
tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 86602045
1-[(1-phenylcyclohexyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 71583093
(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane
CID 71583096
tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate
CID 135390683
tert-butyl 2-(2-aminoethyl)-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 115059171
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methylsulfonyl-4-phenylpiperidine
CID 10743826
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-methylbutanoic acid
CID 87236679
3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-N-(4-chlorophenyl)-3-phenylpiperidine-1-carboxamide
CID 42646198
tert-butyl (3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine-1-carboxylate
CID 89380615

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate (CID 19960250) is tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate?
The InChIKey is SGTAZIYQZJWVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6NO3/c1-22(2,3)35-21(33)32-11-7-10-23(32,18-8-5-4-6-9-18)16-34-15-17-12-19(24(26,27)28)14-20(13-17)25(29,30)31/h4-6,8-9,12-14H,7,10-11,15-16H2,1-3H3.
What are the key properties of tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate?
tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate has a molecular weight of 503.48 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 19960250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).