(2S,4R)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid

C15H20FNO4 — CID 118243647

IUPAC(2S,4R)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](OCc2ccc(COCCF)cc2)CN1
InChIInChI=1S/C15H20FNO4/c16-5-6-20-9-11-1-3-12(4-2-11)10-21-13-7-14(15(18)19)17-8-13/h1-4,13-14,17H,5-10H2,(H,18,19)/t13-,14+/m1/s1
InChIKeyCSXXCCHBPPIJHW-KGLIPLIRSA-N
MW297.33 g/mol
LogP1.50
Rot. Bonds8

About (2S,4R)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (PubChem CID 118243647) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is (2S,4R)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
PubChem CID118243647
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name(2S,4R)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](OCc2ccc(COCCF)cc2)CN1
InChIInChI=1S/C15H20FNO4/c16-5-6-20-9-11-1-3-12(4-2-11)10-21-13-7-14(15(18)19)17-8-13/h1-4,13-14,17H,5-10H2,(H,18,19)/t13-,14+/m1/s1
InChIKeyCSXXCCHBPPIJHW-KGLIPLIRSA-N
XLogP1.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (CID 118243647) is (2S,4R)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](OCc2ccc(COCCF)cc2)CN1.
What is the InChIKey of (2S,4R)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is CSXXCCHBPPIJHW-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H20FNO4/c16-5-6-20-9-11-1-3-12(4-2-11)10-21-13-7-14(15(18)19)17-8-13/h1-4,13-14,17H,5-10H2,(H,18,19)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118243647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).