2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate

C9H13F2NO3 — CID 155549249

IUPAC2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCC[C@H]1C(=O)OCC(F)F
InChIInChI=1S/C9H13F2NO3/c1-6(13)12-4-2-3-7(12)9(14)15-5-8(10)11/h7-8H,2-5H2,1H3/t7-/m0/s1
InChIKeyXCCPBRIQPAPHIK-ZETCQYMHSA-N
MW221.20 g/mol
LogP0.81
Rot. Bonds3

About 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate

2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate (PubChem CID 155549249) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
PubChem CID155549249
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Name2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCC[C@H]1C(=O)OCC(F)F
InChIInChI=1S/C9H13F2NO3/c1-6(13)12-4-2-3-7(12)9(14)15-5-8(10)11/h7-8H,2-5H2,1H3/t7-/m0/s1
InChIKeyXCCPBRIQPAPHIK-ZETCQYMHSA-N
XLogP0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The IUPAC name of 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate (CID 155549249) is 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The canonical SMILES for 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate is CC(=O)N1CCC[C@H]1C(=O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The InChIKey is XCCPBRIQPAPHIK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-6(13)12-4-2-3-7(12)9(14)15-5-8(10)11/h7-8H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate?
2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate has a molecular weight of 221.20 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 155549249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).