ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate

C23H28FNO2 — CID 155016727

IUPACethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1CC2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1
InChIInChI=1S/C23H28FNO2/c1-4-27-22(26)23(2,3)17-11-14-9-16(10-15(14)12-17)19-7-8-25-21-6-5-18(24)13-20(19)21/h5-8,13-17H,4,9-12H2,1-3H3/t14-,15?,16?,17?/m1/s1
InChIKeyOAYQBHCPBJCFHE-UKBSLWIUSA-N
MW369.48 g/mol
LogP5.48
Rot. Bonds4

About ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate

ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate (PubChem CID 155016727) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
PubChem CID155016727
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Nameethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1CC2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1
InChIInChI=1S/C23H28FNO2/c1-4-27-22(26)23(2,3)17-11-14-9-16(10-15(14)12-17)19-7-8-25-21-6-5-18(24)13-20(19)21/h5-8,13-17H,4,9-12H2,1-3H3/t14-,15?,16?,17?/m1/s1
InChIKeyOAYQBHCPBJCFHE-UKBSLWIUSA-N
XLogP5.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate with MolForge

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Related Compounds

methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
CID 155087696
ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016691
2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)-2-methylpropanamide
CID 155087681
2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid
CID 155087987
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-chloro-3-pyridinyl)-2-methylpropanamide
CID 155016405
[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate
CID 155016366
methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016560
2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide
CID 155087691
[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one)
CID 163528294
3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one
CID 159379240
ethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate
CID 155087986
3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine
CID 155016751

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate (CID 155016727) is ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1CC2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.
What is the InChIKey of ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate?
The InChIKey is OAYQBHCPBJCFHE-UKBSLWIUSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-4-27-22(26)23(2,3)17-11-14-9-16(10-15(14)12-17)19-7-8-25-21-6-5-18(24)13-20(19)21/h5-8,13-17H,4,9-12H2,1-3H3/t14-,15?,16?,17?/m1/s1.
What are the key properties of ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate?
ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate has a molecular weight of 369.48 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate is sourced from PubChem (CID 155016727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).