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

C23H22FNO2 — CID 164560580

IUPAC(2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C1CCc2cc(C#Cc3cccc(F)c3)ccc21
InChIInChI=1S/C23H22FNO2/c24-19-5-3-4-16(15-19)7-8-17-9-11-20-18(14-17)10-12-21(20)25-13-2-1-6-22(25)23(26)27/h3-5,9,11,14-15,21-22H,1-2,6,10,12-13H2,(H,26,27)/t21?,22-/m0/s1
InChIKeyUJEOCOWBARTBBC-KEKNWZKVSA-N
MW363.43 g/mol
LogP4.15
Rot. Bonds2

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

(2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid (PubChem CID 164560580) has the molecular formula C23H22FNO2 and a molecular weight of 363.43 g/mol. Its IUPAC name is (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid
PubChem CID164560580
Molecular FormulaC23H22FNO2
Molecular Weight363.43 g/mol
Exact Mass363.16
IUPAC Name(2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C1CCc2cc(C#Cc3cccc(F)c3)ccc21
InChIInChI=1S/C23H22FNO2/c24-19-5-3-4-16(15-19)7-8-17-9-11-20-18(14-17)10-12-21(20)25-13-2-1-6-22(25)23(26)27/h3-5,9,11,14-15,21-22H,1-2,6,10,12-13H2,(H,26,27)/t21?,22-/m0/s1
InChIKeyUJEOCOWBARTBBC-KEKNWZKVSA-N
XLogP4.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S,E)-1-(4-(2-(2-Methyl-[1,1'-biphenyl]-3-yl)vinyl)-3-trifluoromethylbenzyl)piperidine-2-carboxylic acid
CID 163884620
1-[[3-Fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid
CID 138606838
1-[Bis(4-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 5033095
1-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid
CID 164560574
5-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylic acid
CID 164560575
1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid
CID 164560585
methyl (3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
CID 164560588
methyl (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylate
CID 164560592
(3R)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid
CID 164560611
methyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 164560616
methyl 1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 164560620
methyl 5-[5-[2-(2-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-5-azaspiro[2.5]octane-8-carboxylate
CID 164560629

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid (CID 164560580) is (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C1CCc2cc(C#Cc3cccc(F)c3)ccc21.
What is the InChIKey of (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid?
The InChIKey is UJEOCOWBARTBBC-KEKNWZKVSA-N. The full InChI is InChI=1S/C23H22FNO2/c24-19-5-3-4-16(15-19)7-8-17-9-11-20-18(14-17)10-12-21(20)25-13-2-1-6-22(25)23(26)27/h3-5,9,11,14-15,21-22H,1-2,6,10,12-13H2,(H,26,27)/t21?,22-/m0/s1.
What are the key properties of (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid?
(2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid has a molecular weight of 363.43 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid is sourced from PubChem (CID 164560580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).