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

C24H24FNO2 — CID 175755589

IUPACmethyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCN([C@@H]2CCc3cc(C#Cc4cccc(F)c4)ccc32)C1
InChIInChI=1S/C24H24FNO2/c1-28-24(27)20-5-3-13-26(16-20)23-12-10-19-14-18(9-11-22(19)23)8-7-17-4-2-6-21(25)15-17/h2,4,6,9,11,14-15,20,23H,3,5,10,12-13,16H2,1H3/t20-,23-/m1/s1
InChIKeyUXCDFQZLFOJXFL-NFBKMPQASA-N
MW377.46 g/mol
LogP4.10
Rot. Bonds2

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

methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate (PubChem CID 175755589) has the molecular formula C24H24FNO2 and a molecular weight of 377.46 g/mol. Its IUPAC name is methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
PubChem CID175755589
Molecular FormulaC24H24FNO2
Molecular Weight377.46 g/mol
Exact Mass377.18
IUPAC Namemethyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCN([C@@H]2CCc3cc(C#Cc4cccc(F)c4)ccc32)C1
InChIInChI=1S/C24H24FNO2/c1-28-24(27)20-5-3-13-26(16-20)23-12-10-19-14-18(9-11-22(19)23)8-7-17-4-2-6-21(25)15-17/h2,4,6,9,11,14-15,20,23H,3,5,10,12-13,16H2,1H3/t20-,23-/m1/s1
InChIKeyUXCDFQZLFOJXFL-NFBKMPQASA-N
XLogP4.10
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 ≤ 54.10
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

1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine
CID 167135969
1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperidine-4-carboxylic acid
CID 164560712
(1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 164560718
(1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 174225697
methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
CID 164560717
methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate
CID 164560750
methyl 4-[[[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclobut-2-ene-1-carboxylate
CID 164560738
methyl 1-[5-[1-(3-fluorophenyl)ethyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 175582643
1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
CID 164560615
methyl (3R)-1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate
CID 164560724
methyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 78924438
methyl 1-[2-(3-fluorophenyl)acetyl]piperidine-3-carboxylate
CID 78919144

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate (CID 175755589) is methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate is COC(=O)[C@@H]1CCCN([C@@H]2CCc3cc(C#Cc4cccc(F)c4)ccc32)C1.
What is the InChIKey of methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate?
The InChIKey is UXCDFQZLFOJXFL-NFBKMPQASA-N. The full InChI is InChI=1S/C24H24FNO2/c1-28-24(27)20-5-3-13-26(16-20)23-12-10-19-14-18(9-11-22(19)23)8-7-17-4-2-6-21(25)15-17/h2,4,6,9,11,14-15,20,23H,3,5,10,12-13,16H2,1H3/t20-,23-/m1/s1.
What are the key properties of methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate?
methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate has a molecular weight of 377.46 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 175755589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).