(2S,4R)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid

C12H14FNO2 — CID 2761968

IUPAC(2S,4R)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Cc2cccc(F)c2)CN1
InChIInChI=1S/C12H14FNO2/c13-10-3-1-2-8(5-10)4-9-6-11(12(15)16)14-7-9/h1-3,5,9,11,14H,4,6-7H2,(H,15,16)/t9-,11+/m1/s1
InChIKeyRGFRGRZSMVXTLF-KOLCDFICSA-N
MW223.25 g/mol
LogP1.43
Rot. Bonds3

About (2S,4R)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 2761968) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is (2S,4R)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID2761968
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name(2S,4R)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Cc2cccc(F)c2)CN1
InChIInChI=1S/C12H14FNO2/c13-10-3-1-2-8(5-10)4-9-6-11(12(15)16)14-7-9/h1-3,5,9,11,14H,4,6-7H2,(H,15,16)/t9-,11+/m1/s1
InChIKeyRGFRGRZSMVXTLF-KOLCDFICSA-N
XLogP1.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 2761968) is (2S,4R)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](Cc2cccc(F)c2)CN1.
What is the InChIKey of (2S,4R)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RGFRGRZSMVXTLF-KOLCDFICSA-N. The full InChI is InChI=1S/C12H14FNO2/c13-10-3-1-2-8(5-10)4-9-6-11(12(15)16)14-7-9/h1-3,5,9,11,14H,4,6-7H2,(H,15,16)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 223.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2761968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).