2-(acetyloxymethyl)-3,4-difluoropyrrolidine-1-carboxylic acid

C8H11F2NO4 — CID 90019976

IUPAC2-(acetyloxymethyl)-3,4-difluoropyrrolidine-1-carboxylic acid
SMILESCC(=O)OCC1C(F)C(F)CN1C(=O)O
InChIInChI=1S/C8H11F2NO4/c1-4(12)15-3-6-7(10)5(9)2-11(6)8(13)14/h5-7H,2-3H2,1H3,(H,13,14)
InChIKeyZMLJLABHLKWWPZ-UHFFFAOYSA-N
MW223.17 g/mol
LogP0.59
Rot. Bonds2

About 2-(acetyloxymethyl)-3,4-difluoropyrrolidine-1-carboxylic acid

2-(acetyloxymethyl)-3,4-difluoropyrrolidine-1-carboxylic acid (PubChem CID 90019976) has the molecular formula C8H11F2NO4 and a molecular weight of 223.17 g/mol. Its IUPAC name is 2-(acetyloxymethyl)-3,4-difluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(acetyloxymethyl)-3,4-difluoropyrrolidine-1-carboxylic acid
PubChem CID90019976
Molecular FormulaC8H11F2NO4
Molecular Weight223.17 g/mol
Exact Mass223.07
IUPAC Name2-(acetyloxymethyl)-3,4-difluoropyrrolidine-1-carboxylic acid
SMILESCC(=O)OCC1C(F)C(F)CN1C(=O)O
InChIInChI=1S/C8H11F2NO4/c1-4(12)15-3-6-7(10)5(9)2-11(6)8(13)14/h5-7H,2-3H2,1H3,(H,13,14)
InChIKeyZMLJLABHLKWWPZ-UHFFFAOYSA-N
XLogP0.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(acetyloxymethyl)-3,4-difluoropyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(acetyloxymethyl)-3,4-difluoropyrrolidine-1-carboxylic acid (CID 90019976) is 2-(acetyloxymethyl)-3,4-difluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(acetyloxymethyl)-3,4-difluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(acetyloxymethyl)-3,4-difluoropyrrolidine-1-carboxylic acid is CC(=O)OCC1C(F)C(F)CN1C(=O)O.
What is the InChIKey of 2-(acetyloxymethyl)-3,4-difluoropyrrolidine-1-carboxylic acid?
The InChIKey is ZMLJLABHLKWWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO4/c1-4(12)15-3-6-7(10)5(9)2-11(6)8(13)14/h5-7H,2-3H2,1H3,(H,13,14).
What are the key properties of 2-(acetyloxymethyl)-3,4-difluoropyrrolidine-1-carboxylic acid?
2-(acetyloxymethyl)-3,4-difluoropyrrolidine-1-carboxylic acid has a molecular weight of 223.17 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetyloxymethyl)-3,4-difluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90019976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).