3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid

C17H21NO3 — CID 3571092

IUPAC3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)C(CC1CCCCC1)N1Cc2ccccc2C1=O
InChIInChI=1S/C17H21NO3/c19-16-14-9-5-4-8-13(14)11-18(16)15(17(20)21)10-12-6-2-1-3-7-12/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H,20,21)
InChIKeyGEKUFTBQNVFPHS-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.07
Rot. Bonds4

About 3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid

3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 3571092) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID3571092
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)C(CC1CCCCC1)N1Cc2ccccc2C1=O
InChIInChI=1S/C17H21NO3/c19-16-14-9-5-4-8-13(14)11-18(16)15(17(20)21)10-12-6-2-1-3-7-12/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H,20,21)
InChIKeyGEKUFTBQNVFPHS-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 18402173
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(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
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3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 66894847
methyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate
CID 70945620
2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid
CID 141059879
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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of 3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid (CID 3571092) is 3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for 3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid is O=C(O)C(CC1CCCCC1)N1Cc2ccccc2C1=O.
What is the InChIKey of 3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is GEKUFTBQNVFPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-16-14-9-5-4-8-13(14)11-18(16)15(17(20)21)10-12-6-2-1-3-7-12/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H,20,21).
What are the key properties of 3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid?
3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 3571092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).