(2S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

C12H14FNO2 — CID 173047297

IUPAC(2S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1C[C@@H](c2cccc(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C12H14FNO2/c1-14-7-9(6-11(14)12(15)16)8-3-2-4-10(13)5-8/h2-5,9,11H,6-7H2,1H3,(H,15,16)/t9-,11-/m0/s1
InChIKeyBQJVCEWPJXHJFD-ONGXEEELSA-N
MW223.25 g/mol
LogP1.70
Rot. Bonds2

About (2S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

(2S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 173047297) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is (2S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID173047297
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name(2S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1C[C@@H](c2cccc(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C12H14FNO2/c1-14-7-9(6-11(14)12(15)16)8-3-2-4-10(13)5-8/h2-5,9,11H,6-7H2,1H3,(H,15,16)/t9-,11-/m0/s1
InChIKeyBQJVCEWPJXHJFD-ONGXEEELSA-N
XLogP1.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid (CID 173047297) is (2S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid is CN1C[C@@H](c2cccc(F)c2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is BQJVCEWPJXHJFD-ONGXEEELSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-14-7-9(6-11(14)12(15)16)8-3-2-4-10(13)5-8/h2-5,9,11H,6-7H2,1H3,(H,15,16)/t9-,11-/m0/s1.
What are the key properties of (2S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 223.25 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 173047297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).