ethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate

C18H18FNO3 — CID 155087986

IUPACethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@H]1CCC[C@@H]1c1ccnc2ccc(F)cc12
InChIInChI=1S/C18H18FNO3/c1-2-23-18(22)17(21)14-5-3-4-12(14)13-8-9-20-16-7-6-11(19)10-15(13)16/h6-10,12,14H,2-5H2,1H3/t12-,14-/m1/s1
InChIKeyFPUJFZUHZFSTPW-TZMCWYRMSA-N
MW315.34 g/mol
LogP3.39
Rot. Bonds4

About ethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate

ethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate (PubChem CID 155087986) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is ethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate
PubChem CID155087986
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Nameethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@H]1CCC[C@@H]1c1ccnc2ccc(F)cc12
InChIInChI=1S/C18H18FNO3/c1-2-23-18(22)17(21)14-5-3-4-12(14)13-8-9-20-16-7-6-11(19)10-15(13)16/h6-10,12,14H,2-5H2,1H3/t12-,14-/m1/s1
InChIKeyFPUJFZUHZFSTPW-TZMCWYRMSA-N
XLogP3.39
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
CID 155016727
(1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide
CID 160519024
ethyl 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-3-hydroxypropanoate
CID 155221481
ethyl 3-[(3S)-3-(6-fluoroquinolin-4-yl)cyclohexyl]-3-(2-methoxyethoxy)propanoate
CID 146470824
ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate
CID 142471221
ethyl 1-(6-fluoroquinolin-4-yl)cyclohexane-1-carboxylate
CID 142597322
4-(4-cyclopropylcyclohexyl)-6-fluoroquinoline
CID 154996564
6-(6-fluoroquinolin-4-yl)-N-methylbicyclo[3.3.1]nonan-2-amine
CID 153370455
N-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]cyclobutanecarboxamide
CID 142556943
[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate
CID 155016366
ethane;[4-(6-fluoroquinolin-4-yl)cyclohexyl]methanamine
CID 142561485

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate (CID 155087986) is ethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate is CCOC(=O)C(=O)[C@@H]1CCC[C@@H]1c1ccnc2ccc(F)cc12.
What is the InChIKey of ethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate?
The InChIKey is FPUJFZUHZFSTPW-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-2-23-18(22)17(21)14-5-3-4-12(14)13-8-9-20-16-7-6-11(19)10-15(13)16/h6-10,12,14H,2-5H2,1H3/t12-,14-/m1/s1.
What are the key properties of ethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate?
ethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate has a molecular weight of 315.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate is sourced from PubChem (CID 155087986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).