(3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid

C9H13F2NO3 — CID 59800160

IUPAC(3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C9H13F2NO3/c1-5(13)6-2-12(4-8(10)11)3-7(6)9(14)15/h6-8H,2-4H2,1H3,(H,14,15)/t6-,7+/m1/s1
InChIKeyJTYIUYZNORKYST-RQJHMYQMSA-N
MW221.20 g/mol
LogP0.47
Rot. Bonds4

About (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid (PubChem CID 59800160) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid
PubChem CID59800160
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Name(3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C9H13F2NO3/c1-5(13)6-2-12(4-8(10)11)3-7(6)9(14)15/h6-8H,2-4H2,1H3,(H,14,15)/t6-,7+/m1/s1
InChIKeyJTYIUYZNORKYST-RQJHMYQMSA-N
XLogP0.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid (CID 59800160) is (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid is CC(=O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JTYIUYZNORKYST-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-5(13)6-2-12(4-8(10)11)3-7(6)9(14)15/h6-8H,2-4H2,1H3,(H,14,15)/t6-,7+/m1/s1.
What are the key properties of (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 221.20 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59800160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).