methyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate

C18H22FNO3 — CID 70945620

IUPACmethyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)N1Cc2c(F)cccc2C1=O
InChIInChI=1S/C18H22FNO3/c1-23-18(22)16(10-12-6-3-2-4-7-12)20-11-14-13(17(20)21)8-5-9-15(14)19/h5,8-9,12,16H,2-4,6-7,10-11H2,1H3/t16-/m0/s1
InChIKeyQQRHQVUISFVKEK-INIZCTEOSA-N
MW319.38 g/mol
LogP3.29
Rot. Bonds4

About methyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate

methyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate (PubChem CID 70945620) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate
PubChem CID70945620
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Namemethyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)N1Cc2c(F)cccc2C1=O
InChIInChI=1S/C18H22FNO3/c1-23-18(22)16(10-12-6-3-2-4-7-12)20-11-14-13(17(20)21)8-5-9-15(14)19/h5,8-9,12,16H,2-4,6-7,10-11H2,1H3/t16-/m0/s1
InChIKeyQQRHQVUISFVKEK-INIZCTEOSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate?
The IUPAC name of methyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate (CID 70945620) is methyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate.
What is the SMILES notation for methyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate?
The canonical SMILES for methyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate is COC(=O)[C@H](CC1CCCCC1)N1Cc2c(F)cccc2C1=O.
What is the InChIKey of methyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate?
The InChIKey is QQRHQVUISFVKEK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-23-18(22)16(10-12-6-3-2-4-7-12)20-11-14-13(17(20)21)8-5-9-15(14)19/h5,8-9,12,16H,2-4,6-7,10-11H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate?
methyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate has a molecular weight of 319.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate is sourced from PubChem (CID 70945620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).