[(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate

C16H18F3NO3 — CID 57078889

IUPAC[(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CCN(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H18F3NO3/c1-15(2,3)14(22)23-12-7-8-20(13(12)21)11-6-4-5-10(9-11)16(17,18)19/h4-6,9,12H,7-8H2,1-3H3/t12-/m0/s1
InChIKeyDUDDNQCLXZOXFH-LBPRGKRZSA-N
MW329.32 g/mol
LogP3.40
Rot. Bonds2

About [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate

[(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate (PubChem CID 57078889) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate
PubChem CID57078889
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name[(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CCN(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H18F3NO3/c1-15(2,3)14(22)23-12-7-8-20(13(12)21)11-6-4-5-10(9-11)16(17,18)19/h4-6,9,12H,7-8H2,1-3H3/t12-/m0/s1
InChIKeyDUDDNQCLXZOXFH-LBPRGKRZSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate (CID 57078889) is [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1CCN(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate?
The InChIKey is DUDDNQCLXZOXFH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-15(2,3)14(22)23-12-7-8-20(13(12)21)11-6-4-5-10(9-11)16(17,18)19/h4-6,9,12H,7-8H2,1-3H3/t12-/m0/s1.
What are the key properties of [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate?
[(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate has a molecular weight of 329.32 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 57078889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).