4-(3,3-difluorobutyl)pyrrolidine-2-carboxylic acid

C9H15F2NO2 — CID 21076017

IUPAC4-(3,3-difluorobutyl)pyrrolidine-2-carboxylic acid
SMILESCC(F)(F)CCC1CNC(C(=O)O)C1
InChIInChI=1S/C9H15F2NO2/c1-9(10,11)3-2-6-4-7(8(13)14)12-5-6/h6-7,12H,2-5H2,1H3,(H,13,14)
InChIKeyFCONSDKBTVYKFJ-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.48
Rot. Bonds4

About 4-(3,3-difluorobutyl)pyrrolidine-2-carboxylic acid

4-(3,3-difluorobutyl)pyrrolidine-2-carboxylic acid (PubChem CID 21076017) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is 4-(3,3-difluorobutyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,3-difluorobutyl)pyrrolidine-2-carboxylic acid
PubChem CID21076017
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name4-(3,3-difluorobutyl)pyrrolidine-2-carboxylic acid
SMILESCC(F)(F)CCC1CNC(C(=O)O)C1
InChIInChI=1S/C9H15F2NO2/c1-9(10,11)3-2-6-4-7(8(13)14)12-5-6/h6-7,12H,2-5H2,1H3,(H,13,14)
InChIKeyFCONSDKBTVYKFJ-UHFFFAOYSA-N
XLogP1.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorobutyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(3,3-difluorobutyl)pyrrolidine-2-carboxylic acid (CID 21076017) is 4-(3,3-difluorobutyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(3,3-difluorobutyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(3,3-difluorobutyl)pyrrolidine-2-carboxylic acid is CC(F)(F)CCC1CNC(C(=O)O)C1.
What is the InChIKey of 4-(3,3-difluorobutyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FCONSDKBTVYKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-9(10,11)3-2-6-4-7(8(13)14)12-5-6/h6-7,12H,2-5H2,1H3,(H,13,14).
What are the key properties of 4-(3,3-difluorobutyl)pyrrolidine-2-carboxylic acid?
4-(3,3-difluorobutyl)pyrrolidine-2-carboxylic acid has a molecular weight of 207.22 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluorobutyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21076017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).