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

C24H24FNO2 — CID 164560592

IUPACmethyl (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C1CCc2cc(C#Cc3cccc(F)c3)ccc21
InChIInChI=1S/C24H24FNO2/c1-28-24(27)23-7-2-3-14-26(23)22-13-11-19-15-18(10-12-21(19)22)9-8-17-5-4-6-20(25)16-17/h4-6,10,12,15-16,22-23H,2-3,7,11,13-14H2,1H3/t22?,23-/m0/s1
InChIKeyYEJQFIAFKATMAY-WCSIJFPASA-N
MW377.46 g/mol
LogP4.24
Rot. Bonds2

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

methyl (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylate (PubChem CID 164560592) has the molecular formula C24H24FNO2 and a molecular weight of 377.46 g/mol. Its IUPAC name is methyl (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylate
PubChem CID164560592
Molecular FormulaC24H24FNO2
Molecular Weight377.46 g/mol
Exact Mass377.18
IUPAC Namemethyl (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C1CCc2cc(C#Cc3cccc(F)c3)ccc21
InChIInChI=1S/C24H24FNO2/c1-28-24(27)23-7-2-3-14-26(23)22-13-11-19-15-18(10-12-21(19)22)9-8-17-5-4-6-20(25)16-17/h4-6,10,12,15-16,22-23H,2-3,7,11,13-14H2,1H3/t22?,23-/m0/s1
InChIKeyYEJQFIAFKATMAY-WCSIJFPASA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-(4-biphenylylmethyl)-2-piperidinecarboxylate
CID 2838651
2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl decanoate
CID 20463004
methyl 3-[4-[6-ethynyl-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]propanoate
CID 135134300
Methyl 1-[bis(4-fluorophenyl)methyl]piperidine-2-carboxylate
CID 157686172
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
(2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid
CID 164560580
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
ethyl (1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 164560606
methyl 1-[5-[2-(2,6-difluorophenyl)ethyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 164560609
methyl 1-[5-[2-(2,6-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 164560616

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylate (CID 164560592) is methyl (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1C1CCc2cc(C#Cc3cccc(F)c3)ccc21.
What is the InChIKey of methyl (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylate?
The InChIKey is YEJQFIAFKATMAY-WCSIJFPASA-N. The full InChI is InChI=1S/C24H24FNO2/c1-28-24(27)23-7-2-3-14-26(23)22-13-11-19-15-18(10-12-21(19)22)9-8-17-5-4-6-20(25)16-17/h4-6,10,12,15-16,22-23H,2-3,7,11,13-14H2,1H3/t22?,23-/m0/s1.
What are the key properties of methyl (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylate?
methyl (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylate has a molecular weight of 377.46 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylate is sourced from PubChem (CID 164560592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).