4-(3,3-difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid

C12H21F2NO3 — CID 21076018

IUPAC4-(3,3-difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid
SMILESCCC(F)(F)CCC1CC(C(=O)O)N(CCO)C1
InChIInChI=1S/C12H21F2NO3/c1-2-12(13,14)4-3-9-7-10(11(17)18)15(8-9)5-6-16/h9-10,16H,2-8H2,1H3,(H,17,18)
InChIKeyXMCHFJVAIUFQGV-UHFFFAOYSA-N
MW265.30 g/mol
LogP1.58
Rot. Bonds7

About 4-(3,3-difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid

4-(3,3-difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid (PubChem CID 21076018) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is 4-(3,3-difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,3-difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid
PubChem CID21076018
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Name4-(3,3-difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid
SMILESCCC(F)(F)CCC1CC(C(=O)O)N(CCO)C1
InChIInChI=1S/C12H21F2NO3/c1-2-12(13,14)4-3-9-7-10(11(17)18)15(8-9)5-6-16/h9-10,16H,2-8H2,1H3,(H,17,18)
InChIKeyXMCHFJVAIUFQGV-UHFFFAOYSA-N
XLogP1.58
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(3,3-difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid (CID 21076018) is 4-(3,3-difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(3,3-difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(3,3-difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid is CCC(F)(F)CCC1CC(C(=O)O)N(CCO)C1.
What is the InChIKey of 4-(3,3-difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XMCHFJVAIUFQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO3/c1-2-12(13,14)4-3-9-7-10(11(17)18)15(8-9)5-6-16/h9-10,16H,2-8H2,1H3,(H,17,18).
What are the key properties of 4-(3,3-difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid?
4-(3,3-difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 265.30 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21076018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).