tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C18H22F5NO4 — CID 156774761

IUPACtert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2ccc(C(F)(F)F)cc2)C[C@@H]1COC(F)F
InChIInChI=1S/C18H22F5NO4/c1-17(2,3)28-16(25)24-9-14(8-12(24)10-26-15(19)20)27-13-6-4-11(5-7-13)18(21,22)23/h4-7,12,14-15H,8-10H2,1-3H3/t12-,14-/m1/s1
InChIKeyQKBBFLPBNKQFDS-TZMCWYRMSA-N
MW411.37 g/mol
LogP4.70
Rot. Bonds5

About tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 156774761) has the molecular formula C18H22F5NO4 and a molecular weight of 411.37 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID156774761
Molecular FormulaC18H22F5NO4
Molecular Weight411.37 g/mol
Exact Mass411.15
IUPAC Nametert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2ccc(C(F)(F)F)cc2)C[C@@H]1COC(F)F
InChIInChI=1S/C18H22F5NO4/c1-17(2,3)28-16(25)24-9-14(8-12(24)10-26-15(19)20)27-13-6-4-11(5-7-13)18(21,22)23/h4-7,12,14-15H,8-10H2,1-3H3/t12-,14-/m1/s1
InChIKeyQKBBFLPBNKQFDS-TZMCWYRMSA-N
XLogP4.70
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156773924
tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate
CID 156773930
tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 156774478
tert-butyl (2S,4R)-2-(difluoromethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 156774187
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 164780275
(2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 166644286
2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid
CID 156774403
4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide
CID 166650344
tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate
CID 67405693
benzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156773998
tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 59838259
tert-butyl (2S,4R)-4-(3-aminophenoxy)-2-[(3-aminophenoxy)methyl]pyrrolidine-1-carboxylate
CID 90179003

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 156774761) is tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Oc2ccc(C(F)(F)F)cc2)C[C@@H]1COC(F)F.
What is the InChIKey of tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is QKBBFLPBNKQFDS-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H22F5NO4/c1-17(2,3)28-16(25)24-9-14(8-12(24)10-26-15(19)20)27-13-6-4-11(5-7-13)18(21,22)23/h4-7,12,14-15H,8-10H2,1-3H3/t12-,14-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 411.37 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156774761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).