1-(2,2-difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid

C8H13F2NO2 — CID 63148681

IUPAC1-(2,2-difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(CC(F)F)C1
InChIInChI=1S/C8H13F2NO2/c1-8(7(12)13)2-3-11(5-8)4-6(9)10/h6H,2-5H2,1H3,(H,12,13)
InChIKeyIMVDQVIILSAWLI-UHFFFAOYSA-N
MW193.19 g/mol
LogP1.05
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid

1-(2,2-difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63148681) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63148681
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Name1-(2,2-difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(CC(F)F)C1
InChIInChI=1S/C8H13F2NO2/c1-8(7(12)13)2-3-11(5-8)4-6(9)10/h6H,2-5H2,1H3,(H,12,13)
InChIKeyIMVDQVIILSAWLI-UHFFFAOYSA-N
XLogP1.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid (CID 63148681) is 1-(2,2-difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(CC(F)F)C1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IMVDQVIILSAWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-8(7(12)13)2-3-11(5-8)4-6(9)10/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 1-(2,2-difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2,2-difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 193.19 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).