methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate

C21H24FNO2 — CID 155016560

IUPACmethyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
SMILESCOC(=O)[C@H](C)C1CC2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1
InChIInChI=1S/C21H24FNO2/c1-12(21(24)25-2)13-7-14-9-16(10-15(14)8-13)18-5-6-23-20-4-3-17(22)11-19(18)20/h3-6,11-16H,7-10H2,1-2H3/t12-,13?,14+,15?,16?/m1/s1
InChIKeyPELLYKKZIPAKGI-QWTWQCHQSA-N
MW341.43 g/mol
LogP4.70
Rot. Bonds3

About methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate

methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate (PubChem CID 155016560) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
PubChem CID155016560
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Namemethyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
SMILESCOC(=O)[C@H](C)C1CC2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1
InChIInChI=1S/C21H24FNO2/c1-12(21(24)25-2)13-7-14-9-16(10-15(14)8-13)18-5-6-23-20-4-3-17(22)11-19(18)20/h3-6,11-16H,7-10H2,1-2H3/t12-,13?,14+,15?,16?/m1/s1
InChIKeyPELLYKKZIPAKGI-QWTWQCHQSA-N
XLogP4.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate with MolForge

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Related Compounds

ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016691
2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
CID 147503377
(2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide
CID 146266914
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chlorophenyl)propanamide
CID 155016317
methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
CID 155087696
2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 155016575
2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide
CID 155016477
2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide;(2S)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide;(2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
CID 161361633
[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate
CID 155016366
ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
CID 155016727
(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-methoxy-N-methylpropanamide
CID 142752025
6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile
CID 158852110

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate (CID 155016560) is methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate is COC(=O)[C@H](C)C1CC2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.
What is the InChIKey of methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate?
The InChIKey is PELLYKKZIPAKGI-QWTWQCHQSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-12(21(24)25-2)13-7-14-9-16(10-15(14)8-13)18-5-6-23-20-4-3-17(22)11-19(18)20/h3-6,11-16H,7-10H2,1-2H3/t12-,13?,14+,15?,16?/m1/s1.
What are the key properties of methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate?
methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate has a molecular weight of 341.43 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate is sourced from PubChem (CID 155016560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).