methyl (2S)-1-benzoyl-4,4-difluoropyrrolidine-2-carboxylate

C13H13F2NO3 — CID 155921030

IUPACmethyl (2S)-1-benzoyl-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C(=O)c1ccccc1
InChIInChI=1S/C13H13F2NO3/c1-19-12(18)10-7-13(14,15)8-16(10)11(17)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m0/s1
InChIKeyKUERUBWEHNZMOM-JTQLQIEISA-N
MW269.25 g/mol
LogP1.71
Rot. Bonds2

About methyl (2S)-1-benzoyl-4,4-difluoropyrrolidine-2-carboxylate

methyl (2S)-1-benzoyl-4,4-difluoropyrrolidine-2-carboxylate (PubChem CID 155921030) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is methyl (2S)-1-benzoyl-4,4-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-benzoyl-4,4-difluoropyrrolidine-2-carboxylate
PubChem CID155921030
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Namemethyl (2S)-1-benzoyl-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C(=O)c1ccccc1
InChIInChI=1S/C13H13F2NO3/c1-19-12(18)10-7-13(14,15)8-16(10)11(17)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m0/s1
InChIKeyKUERUBWEHNZMOM-JTQLQIEISA-N
XLogP1.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-benzoyl-4,4-difluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-benzoyl-4,4-difluoropyrrolidine-2-carboxylate (CID 155921030) is methyl (2S)-1-benzoyl-4,4-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-benzoyl-4,4-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-benzoyl-4,4-difluoropyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(F)(F)CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-1-benzoyl-4,4-difluoropyrrolidine-2-carboxylate?
The InChIKey is KUERUBWEHNZMOM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-19-12(18)10-7-13(14,15)8-16(10)11(17)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-1-benzoyl-4,4-difluoropyrrolidine-2-carboxylate?
methyl (2S)-1-benzoyl-4,4-difluoropyrrolidine-2-carboxylate has a molecular weight of 269.25 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-benzoyl-4,4-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 155921030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).