3-amino-1-[1-(2,6-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid

C13H16F2N2O2 — CID 107321305

IUPAC3-amino-1-[1-(2,6-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1c(F)cccc1F)N1CCC(N)(C(=O)O)C1
InChIInChI=1S/C13H16F2N2O2/c1-8(11-9(14)3-2-4-10(11)15)17-6-5-13(16,7-17)12(18)19/h2-4,8H,5-7,16H2,1H3,(H,18,19)
InChIKeyBLQRTCYEXMYPLM-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.51
Rot. Bonds3

About 3-amino-1-[1-(2,6-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid

3-amino-1-[1-(2,6-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 107321305) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-amino-1-[1-(2,6-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[1-(2,6-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID107321305
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name3-amino-1-[1-(2,6-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1c(F)cccc1F)N1CCC(N)(C(=O)O)C1
InChIInChI=1S/C13H16F2N2O2/c1-8(11-9(14)3-2-4-10(11)15)17-6-5-13(16,7-17)12(18)19/h2-4,8H,5-7,16H2,1H3,(H,18,19)
InChIKeyBLQRTCYEXMYPLM-UHFFFAOYSA-N
XLogP1.51
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[1-(2,6-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[1-(2,6-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 107321305) is 3-amino-1-[1-(2,6-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[1-(2,6-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[1-(2,6-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid is CC(c1c(F)cccc1F)N1CCC(N)(C(=O)O)C1.
What is the InChIKey of 3-amino-1-[1-(2,6-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BLQRTCYEXMYPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-8(11-9(14)3-2-4-10(11)15)17-6-5-13(16,7-17)12(18)19/h2-4,8H,5-7,16H2,1H3,(H,18,19).
What are the key properties of 3-amino-1-[1-(2,6-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[1-(2,6-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[1-(2,6-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107321305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).