(2S)-1-benzyl-4-fluoropyrrolidine-2-carboxylic acid

C12H14FNO2 — CID 142318690

IUPAC(2S)-1-benzyl-4-fluoropyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(F)CN1Cc1ccccc1
InChIInChI=1S/C12H14FNO2/c13-10-6-11(12(15)16)14(8-10)7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,16)/t10?,11-/m0/s1
InChIKeyALYBWJMJGZANDT-DTIOYNMSSA-N
MW223.25 g/mol
LogP1.68
Rot. Bonds3

About (2S)-1-benzyl-4-fluoropyrrolidine-2-carboxylic acid

(2S)-1-benzyl-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 142318690) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is (2S)-1-benzyl-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-benzyl-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID142318690
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name(2S)-1-benzyl-4-fluoropyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(F)CN1Cc1ccccc1
InChIInChI=1S/C12H14FNO2/c13-10-6-11(12(15)16)14(8-10)7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,16)/t10?,11-/m0/s1
InChIKeyALYBWJMJGZANDT-DTIOYNMSSA-N
XLogP1.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-benzyl-4-fluoropyrrolidine-2-carboxylic acid (CID 142318690) is (2S)-1-benzyl-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-benzyl-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-benzyl-4-fluoropyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(F)CN1Cc1ccccc1.
What is the InChIKey of (2S)-1-benzyl-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is ALYBWJMJGZANDT-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H14FNO2/c13-10-6-11(12(15)16)14(8-10)7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,16)/t10?,11-/m0/s1.
What are the key properties of (2S)-1-benzyl-4-fluoropyrrolidine-2-carboxylic acid?
(2S)-1-benzyl-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 223.25 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142318690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).