ethyl 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetate

C21H29FN2O4 — CID 118160976

IUPACethyl 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetate
SMILESCCOC(=O)CNC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C21H29FN2O4/c1-3-28-18(26)10-23-13(2)15-6-4-14(5-7-15)11-24-12-16-8-9-17(25)20(22)19(16)21(24)27/h8-9,13-15,23,25H,3-7,10-12H2,1-2H3
InChIKeyGBWOWNNUHDWWJJ-UHFFFAOYSA-N
MW392.47 g/mol
LogP2.83
Rot. Bonds7

About ethyl 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetate

ethyl 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetate (PubChem CID 118160976) has the molecular formula C21H29FN2O4 and a molecular weight of 392.47 g/mol. Its IUPAC name is ethyl 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetate
PubChem CID118160976
Molecular FormulaC21H29FN2O4
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Nameethyl 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetate
SMILESCCOC(=O)CNC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C21H29FN2O4/c1-3-28-18(26)10-23-13(2)15-6-4-14(5-7-15)11-24-12-16-8-9-17(25)20(22)19(16)21(24)27/h8-9,13-15,23,25H,3-7,10-12H2,1-2H3
InChIKeyGBWOWNNUHDWWJJ-UHFFFAOYSA-N
XLogP2.83
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetate with MolForge

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Related Compounds

CID 254339
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CID 3628799
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CID 42191451
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CID 42356613
CID 42356613
CID 44417607
CID 44417607
CID 172466456
CID 172466456
CID 118160979
CID 118160979
CID 162418287
CID 162418287
CID 4663260
CID 4663260
CID 138013826
CID 138013826
CID 68775185
CID 68775185

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetate?
The IUPAC name of ethyl 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetate (CID 118160976) is ethyl 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetate.
What is the SMILES notation for ethyl 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetate?
The canonical SMILES for ethyl 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetate is CCOC(=O)CNC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of ethyl 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetate?
The InChIKey is GBWOWNNUHDWWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O4/c1-3-28-18(26)10-23-13(2)15-6-4-14(5-7-15)11-24-12-16-8-9-17(25)20(22)19(16)21(24)27/h8-9,13-15,23,25H,3-7,10-12H2,1-2H3.
What are the key properties of ethyl 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetate?
ethyl 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetate has a molecular weight of 392.47 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetate is sourced from PubChem (CID 118160976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).