tert-butyl (4R)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C16H18F3NO3 — CID 52936216

IUPACtert-butyl (4R)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C16H18F3NO3/c1-15(2,3)23-14(22)20-9-11(8-13(20)21)10-4-6-12(7-5-10)16(17,18)19/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyUBYOMAZBDPDAAY-NSHDSACASA-N
MW329.32 g/mol
LogP3.96
Rot. Bonds1

About tert-butyl (4R)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl (4R)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 52936216) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is tert-butyl (4R)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID52936216
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Nametert-butyl (4R)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C16H18F3NO3/c1-15(2,3)23-14(22)20-9-11(8-13(20)21)10-4-6-12(7-5-10)16(17,18)19/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyUBYOMAZBDPDAAY-NSHDSACASA-N
XLogP3.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Methylbenzyl)-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 2942279
Methyl 2-oxo-4-phenyl-1-pyrrolidinecarboxylate
CID 2843063
3-[6-(4-Methylphenyl)hexanoyl]-1,3-oxazolidin-2-one
CID 132141138
N-Methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-2-(4-trifluoromethyl-phenyl)-acetamide
CID 15130813
(3R,4S)-tert-butyl 3-((3,5-bis(trifluoromethyl)benzyl)(methyl)carbamoyl)-4-phenylpyrrolidine-1-carboxylate
CID 44433783
3-[6-[3-(Trifluoromethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one
CID 145976181
N-methyl-2-(4-methylphenyl)succinimide
CID 161812
2-Pyrrolidinone, 1-(1-oxo-2-propylpentyl)-4-phenyl-
CID 3071503
3-[6-[4-(Trifluoromethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one
CID 145970283
Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849
1-Acetyl-4-phenylpyrrolidin-2-one
CID 3144488

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 52936216) is tert-butyl (4R)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](c2ccc(C(F)(F)F)cc2)CC1=O.
What is the InChIKey of tert-butyl (4R)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is UBYOMAZBDPDAAY-NSHDSACASA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-15(2,3)23-14(22)20-9-11(8-13(20)21)10-4-6-12(7-5-10)16(17,18)19/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (4R)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl (4R)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 329.32 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 52936216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).