(3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid

C11H11F2NO2 — CID 155285048

IUPAC(3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(c2cc(F)ccc2F)C1
InChIInChI=1S/C11H11F2NO2/c12-8-1-2-9(13)10(5-8)14-4-3-7(6-14)11(15)16/h1-2,5,7H,3-4,6H2,(H,15,16)/t7-/m0/s1
InChIKeyURKVNLDRSUUARA-ZETCQYMHSA-N
MW227.21 g/mol
LogP1.88
Rot. Bonds2

About (3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid

(3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 155285048) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is (3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID155285048
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name(3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(c2cc(F)ccc2F)C1
InChIInChI=1S/C11H11F2NO2/c12-8-1-2-9(13)10(5-8)14-4-3-7(6-14)11(15)16/h1-2,5,7H,3-4,6H2,(H,15,16)/t7-/m0/s1
InChIKeyURKVNLDRSUUARA-ZETCQYMHSA-N
XLogP1.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-difluorophenyl)piperidine-3-carboxylic acid
CID 82537830
1-(2,5-difluorophenyl)piperidin-4-ol
CID 141069702
(3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124512163
1-(6-fluoro-1-methylbenzimidazol-2-yl)pyrrolidine-3-carboxylic acid
CID 122048394
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
1-(2,5-difluorophenyl)piperidine
CID 22638080
1-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid
CID 156503762
(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 24904996
(3R)-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 97013871
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904479
1-[5-[(cyclopropylamino)methyl]-2-fluorophenyl]piperidine-4-carboxylic acid
CID 84753304
(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 98024202

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid (CID 155285048) is (3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(c2cc(F)ccc2F)C1.
What is the InChIKey of (3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is URKVNLDRSUUARA-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11F2NO2/c12-8-1-2-9(13)10(5-8)14-4-3-7(6-14)11(15)16/h1-2,5,7H,3-4,6H2,(H,15,16)/t7-/m0/s1.
What are the key properties of (3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid?
(3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 227.21 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155285048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).