ethyl 3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate

C19H23NO4 — CID 12968186

IUPACethyl 3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCOC(=O)C(CC1CCCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H23NO4/c1-2-24-19(23)16(12-13-8-4-3-5-9-13)20-17(21)14-10-6-7-11-15(14)18(20)22/h6-7,10-11,13,16H,2-5,8-9,12H2,1H3
InChIKeyJOTXZSLTNFVTAY-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.18
Rot. Bonds5

About ethyl 3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate

ethyl 3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 12968186) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID12968186
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nameethyl 3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCOC(=O)C(CC1CCCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H23NO4/c1-2-24-19(23)16(12-13-8-4-3-5-9-13)20-17(21)14-10-6-7-11-15(14)18(20)22/h6-7,10-11,13,16H,2-5,8-9,12H2,1H3
InChIKeyJOTXZSLTNFVTAY-UHFFFAOYSA-N
XLogP3.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-phthaloyl-L-glutamic acid
CID 160453
2-Phthalimidobutyrolactone
CID 2783926
2-Phthalimidopropionic acid
CID 86884
N-Phthaloyl-DL-phenylalanine
CID 227754
N-Phthaloyl-DL-glutamic acid
CID 92225
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
Phthalimide, N-((morpholinocarbonyl)methyl)-
CID 95006
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylbutanoic acid
CID 138417
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
Pht-Ala-OH
CID 720644
(2S)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
CID 1486764
(2R)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
CID 1486765

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of ethyl 3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 12968186) is ethyl 3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for ethyl 3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate is CCOC(=O)C(CC1CCCCC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is JOTXZSLTNFVTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-2-24-19(23)16(12-13-8-4-3-5-9-13)20-17(21)14-10-6-7-11-15(14)18(20)22/h6-7,10-11,13,16H,2-5,8-9,12H2,1H3.
What are the key properties of ethyl 3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate?
ethyl 3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 329.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 12968186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).