(3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid

C22H20FNO2 — CID 164560611

IUPAC(3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C2CCc3cc(C#Cc4cccc(F)c4)ccc32)C1
InChIInChI=1S/C22H20FNO2/c23-19-3-1-2-15(13-19)4-5-16-6-8-20-17(12-16)7-9-21(20)24-11-10-18(14-24)22(25)26/h1-3,6,8,12-13,18,21H,7,9-11,14H2,(H,25,26)/t18-,21?/m1/s1
InChIKeyTUCDVFWPKGDQEB-ITUIMRKVSA-N
MW349.41 g/mol
LogP3.62
Rot. Bonds2

About (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid

(3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid (PubChem CID 164560611) has the molecular formula C22H20FNO2 and a molecular weight of 349.41 g/mol. Its IUPAC name is (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid
PubChem CID164560611
Molecular FormulaC22H20FNO2
Molecular Weight349.41 g/mol
Exact Mass349.15
IUPAC Name(3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C2CCc3cc(C#Cc4cccc(F)c4)ccc32)C1
InChIInChI=1S/C22H20FNO2/c23-19-3-1-2-15(13-19)4-5-16-6-8-20-17(12-16)7-9-21(20)24-11-10-18(14-24)22(25)26/h1-3,6,8,12-13,18,21H,7,9-11,14H2,(H,25,26)/t18-,21?/m1/s1
InChIKeyTUCDVFWPKGDQEB-ITUIMRKVSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid (CID 164560611) is (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(C2CCc3cc(C#Cc4cccc(F)c4)ccc32)C1.
What is the InChIKey of (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is TUCDVFWPKGDQEB-ITUIMRKVSA-N. The full InChI is InChI=1S/C22H20FNO2/c23-19-3-1-2-15(13-19)4-5-16-6-8-20-17(12-16)7-9-21(20)24-11-10-18(14-24)22(25)26/h1-3,6,8,12-13,18,21H,7,9-11,14H2,(H,25,26)/t18-,21?/m1/s1.
What are the key properties of (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid?
(3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164560611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).