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

C21H29FN2O4 — CID 118189404

IUPACmethyl 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate
SMILESCOC(=O)CCNC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C21H29FN2O4/c1-13(23-10-9-18(26)28-2)15-5-3-14(4-6-15)11-24-12-16-7-8-17(25)20(22)19(16)21(24)27/h7-8,13-15,23,25H,3-6,9-12H2,1-2H3
InChIKeyZZVJNPKNTNWZFF-UHFFFAOYSA-N
MW392.47 g/mol
LogP2.83
Rot. Bonds7

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

methyl 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate (PubChem CID 118189404) has the molecular formula C21H29FN2O4 and a molecular weight of 392.47 g/mol. Its IUPAC name is methyl 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate
PubChem CID118189404
Molecular FormulaC21H29FN2O4
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Namemethyl 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate
SMILESCOC(=O)CCNC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C21H29FN2O4/c1-13(23-10-9-18(26)28-2)15-5-3-14(4-6-15)11-24-12-16-7-8-17(25)20(22)19(16)21(24)27/h7-8,13-15,23,25H,3-6,9-12H2,1-2H3
InChIKeyZZVJNPKNTNWZFF-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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate?
The IUPAC name of methyl 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate (CID 118189404) is methyl 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate.
What is the SMILES notation for methyl 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate?
The canonical SMILES for methyl 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate is COC(=O)CCNC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of methyl 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate?
The InChIKey is ZZVJNPKNTNWZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O4/c1-13(23-10-9-18(26)28-2)15-5-3-14(4-6-15)11-24-12-16-7-8-17(25)20(22)19(16)21(24)27/h7-8,13-15,23,25H,3-6,9-12H2,1-2H3.
What are the key properties of methyl 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate?
methyl 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate 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 methyl 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate is sourced from PubChem (CID 118189404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).