[(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate

C19H24F3NO3 — CID 174973133

IUPAC[(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC[C@@H]1C(=O)c1cc(CF)c(CF)c(CF)c1
InChIInChI=1S/C19H24F3NO3/c1-19(2,3)18(25)26-23-6-4-5-16(23)17(24)12-7-13(9-20)15(11-22)14(8-12)10-21/h7-8,16H,4-6,9-11H2,1-3H3/t16-/m1/s1
InChIKeyLTGBIKVKAJWYPC-MRXNPFEDSA-N
MW371.40 g/mol
LogP4.25
Rot. Bonds6

About [(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate

[(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174973133) has the molecular formula C19H24F3NO3 and a molecular weight of 371.40 g/mol. Its IUPAC name is [(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174973133
Molecular FormulaC19H24F3NO3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Name[(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC[C@@H]1C(=O)c1cc(CF)c(CF)c(CF)c1
InChIInChI=1S/C19H24F3NO3/c1-19(2,3)18(25)26-23-6-4-5-16(23)17(24)12-7-13(9-20)15(11-22)14(8-12)10-21/h7-8,16H,4-6,9-11H2,1-3H3/t16-/m1/s1
InChIKeyLTGBIKVKAJWYPC-MRXNPFEDSA-N
XLogP4.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174973192
[2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174878117
(2-hydroxypyrrolidin-1-yl) 2,2-dimethylpropanoate
CID 130129550
[2-(methylcarbamoyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174530094
[(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174974109
[(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 175605791
[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174811572
[(3R)-3-(fluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174835809
[(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 175287660
2,2-dimethylpropanoyl 1-methylpyrrolidine-2-carboxylate
CID 174702557
[4-(4-fluorobenzoyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174578442
(2-carbamoylpyrrolidin-1-yl) benzoate
CID 126553018

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate (CID 174973133) is [(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC[C@@H]1C(=O)c1cc(CF)c(CF)c(CF)c1.
What is the InChIKey of [(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is LTGBIKVKAJWYPC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24F3NO3/c1-19(2,3)18(25)26-23-6-4-5-16(23)17(24)12-7-13(9-20)15(11-22)14(8-12)10-21/h7-8,16H,4-6,9-11H2,1-3H3/t16-/m1/s1.
What are the key properties of [(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate?
[(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 371.40 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174973133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).