tert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate

C26H29F6NO4 — CID 87816091

IUPACtert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)C1CO
InChIInChI=1S/C26H29F6NO4/c1-24(2,3)37-23(35)33-14-21(22(20(33)15-34)17-7-5-4-6-8-17)36-10-9-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32/h4-8,11-13,20-22,34H,9-10,14-15H2,1-3H3
InChIKeyHGUBIIPZJKTJPQ-UHFFFAOYSA-N
MW533.51 g/mol
LogP6.05
Rot. Bonds6

About tert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate

tert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate (PubChem CID 87816091) has the molecular formula C26H29F6NO4 and a molecular weight of 533.51 g/mol. Its IUPAC name is tert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
PubChem CID87816091
Molecular FormulaC26H29F6NO4
Molecular Weight533.51 g/mol
Exact Mass533.20
IUPAC Nametert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)C1CO
InChIInChI=1S/C26H29F6NO4/c1-24(2,3)37-23(35)33-14-21(22(20(33)15-34)17-7-5-4-6-8-17)36-10-9-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32/h4-8,11-13,20-22,34H,9-10,14-15H2,1-3H3
InChIKeyHGUBIIPZJKTJPQ-UHFFFAOYSA-N
XLogP6.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456700
(6R,7S,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456524
tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
CID 44456703
1-((2R,3S,4R)-4-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl)ethanone
CID 46881600
tert-butyl (2S,3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456650
tert-butyl (2S,3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456651
tert-butyl (2S,3S,4R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456748
tert-butyl (2S,3S,4R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456866
tert-butyl (2S,3R,4S)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456672
tert-butyl (2S,3R,4S)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456674
tert-butyl (2R,3S,4R)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456720
tert-butyl (2R,3S,4R)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
CID 44456747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate (CID 87816091) is tert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)C1CO.
What is the InChIKey of tert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate?
The InChIKey is HGUBIIPZJKTJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6NO4/c1-24(2,3)37-23(35)33-14-21(22(20(33)15-34)17-7-5-4-6-8-17)36-10-9-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32/h4-8,11-13,20-22,34H,9-10,14-15H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate?
tert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate has a molecular weight of 533.51 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 87816091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).