[(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate

C16H19F2NO3 — CID 174973192

IUPAC[(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC[C@H]1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C16H19F2NO3/c1-16(2,3)15(21)22-19-6-4-5-13(19)14(20)10-7-11(17)9-12(18)8-10/h7-9,13H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyKJJRRMQONVRAHW-ZDUSSCGKSA-N
MW311.33 g/mol
LogP3.12
Rot. Bonds3

About [(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate

[(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174973192) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is [(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174973192
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name[(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC[C@H]1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C16H19F2NO3/c1-16(2,3)15(21)22-19-6-4-5-13(19)14(20)10-7-11(17)9-12(18)8-10/h7-9,13H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyKJJRRMQONVRAHW-ZDUSSCGKSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174973133
[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
[4-(4-fluorobenzoyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174578442
tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate
CID 103553945
[(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174974109
cyclohexyl-(3,5-difluorophenyl)methanone
CID 24724213
methyl 1-(3,5-difluorobenzoyl)piperidine-2-carboxylate
CID 115280018
[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174811572
[(2R)-2-(5-fluoro-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
CID 169244423
[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174848374

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate (CID 174973192) is [(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC[C@H]1C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of [(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is KJJRRMQONVRAHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-16(2,3)15(21)22-19-6-4-5-13(19)14(20)10-7-11(17)9-12(18)8-10/h7-9,13H,4-6H2,1-3H3/t13-/m0/s1.
What are the key properties of [(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
[(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 311.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174973192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).