[(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate

C14H15F2NO3 — CID 134249435

IUPAC[(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate
SMILESO=C(OC[C@H]1CCN(C(=O)C(F)F)C1)c1ccccc1
InChIInChI=1S/C14H15F2NO3/c15-12(16)13(18)17-7-6-10(8-17)9-20-14(19)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2/t10-/m0/s1
InChIKeyQUNIFKZVTGRYRH-JTQLQIEISA-N
MW283.27 g/mol
LogP1.96
Rot. Bonds4

About [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate

[(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate (PubChem CID 134249435) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate
PubChem CID134249435
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Name[(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate
SMILESO=C(OC[C@H]1CCN(C(=O)C(F)F)C1)c1ccccc1
InChIInChI=1S/C14H15F2NO3/c15-12(16)13(18)17-7-6-10(8-17)9-20-14(19)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2/t10-/m0/s1
InChIKeyQUNIFKZVTGRYRH-JTQLQIEISA-N
XLogP1.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate?
The IUPAC name of [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate (CID 134249435) is [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate.
What is the SMILES notation for [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate?
The canonical SMILES for [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate is O=C(OC[C@H]1CCN(C(=O)C(F)F)C1)c1ccccc1.
What is the InChIKey of [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate?
The InChIKey is QUNIFKZVTGRYRH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15F2NO3/c15-12(16)13(18)17-7-6-10(8-17)9-20-14(19)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2/t10-/m0/s1.
What are the key properties of [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate?
[(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate has a molecular weight of 283.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]methyl benzoate is sourced from PubChem (CID 134249435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).