1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid

C9H13F2NO3 — CID 103513279

IUPAC1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)C(F)F)C1
InChIInChI=1S/C9H13F2NO3/c1-2-9(8(14)15)3-4-12(5-9)7(13)6(10)11/h6H,2-5H2,1H3,(H,14,15)
InChIKeyZQJVFYRDSOMQJP-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.96
Rot. Bonds3

About 1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid

1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 103513279) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is 1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID103513279
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Name1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)C(F)F)C1
InChIInChI=1S/C9H13F2NO3/c1-2-9(8(14)15)3-4-12(5-9)7(13)6(10)11/h6H,2-5H2,1H3,(H,14,15)
InChIKeyZQJVFYRDSOMQJP-UHFFFAOYSA-N
XLogP0.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-propanoylpyrrolidine-3-carboxylic acid
CID 63146724
1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 65228357
1-[2-(aminomethyl)-4,4-dimethylpentanoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 107472114
3-ethyl-1-(methylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145543
3-ethyl-1-[2-(propylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 63144412
1-[2-(carbamoylamino)-4-methylpentanoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63144705
3-ethyl-1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63146127
3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146066
1-[2-(cyclopropylamino)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 55164602
1-(2-cyclopropylpropanoyl)-3-ethylpiperidine-3-carboxylic acid
CID 83147613
3-ethyl-1-[2-hydroxyethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63149326
1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid
CID 103513272

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid (CID 103513279) is 1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)C(F)F)C1.
What is the InChIKey of 1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is ZQJVFYRDSOMQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-2-9(8(14)15)3-4-12(5-9)7(13)6(10)11/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 221.20 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103513279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).