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

C21H29FN2O4 — CID 118186535

IUPACmethyl (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate
SMILESCOC(=O)[C@@H](C)NC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C21H29FN2O4/c1-12(23-13(2)21(27)28-3)15-6-4-14(5-7-15)10-24-11-16-8-9-17(25)19(22)18(16)20(24)26/h8-9,12-15,23,25H,4-7,10-11H2,1-3H3/t12?,13-,14?,15?/m1/s1
InChIKeyWTMRACXYXDWQID-MXTXEEQBSA-N
MW392.47 g/mol
LogP2.83
Rot. Bonds6

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

methyl (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate (PubChem CID 118186535) has the molecular formula C21H29FN2O4 and a molecular weight of 392.47 g/mol. Its IUPAC name is methyl (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate
PubChem CID118186535
Molecular FormulaC21H29FN2O4
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Namemethyl (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate
SMILESCOC(=O)[C@@H](C)NC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C21H29FN2O4/c1-12(23-13(2)21(27)28-3)15-6-4-14(5-7-15)10-24-11-16-8-9-17(25)19(22)18(16)20(24)26/h8-9,12-15,23,25H,4-7,10-11H2,1-3H3/t12?,13-,14?,15?/m1/s1
InChIKeyWTMRACXYXDWQID-MXTXEEQBSA-N
XLogP2.83
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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 (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate?
The IUPAC name of methyl (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate (CID 118186535) is methyl (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate?
The canonical SMILES for methyl (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate is COC(=O)[C@@H](C)NC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of methyl (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate?
The InChIKey is WTMRACXYXDWQID-MXTXEEQBSA-N. The full InChI is InChI=1S/C21H29FN2O4/c1-12(23-13(2)21(27)28-3)15-6-4-14(5-7-15)10-24-11-16-8-9-17(25)19(22)18(16)20(24)26/h8-9,12-15,23,25H,4-7,10-11H2,1-3H3/t12?,13-,14?,15?/m1/s1.
What are the key properties of methyl (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate?
methyl (2R)-2-[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, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate is sourced from PubChem (CID 118186535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).