ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate

C13H15NO3 — CID 58736945

IUPACethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)CN1Cc2ccccc2C1
InChIInChI=1S/C13H15NO3/c1-2-17-13(16)12(15)9-14-7-10-5-3-4-6-11(10)8-14/h3-6H,2,7-9H2,1H3
InChIKeySNMVSLGDFYLYQF-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.13
Rot. Bonds4

About ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate

ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate (PubChem CID 58736945) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate
PubChem CID58736945
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)CN1Cc2ccccc2C1
InChIInChI=1S/C13H15NO3/c1-2-17-13(16)12(15)9-14-7-10-5-3-4-6-11(10)8-14/h3-6H,2,7-9H2,1H3
InChIKeySNMVSLGDFYLYQF-UHFFFAOYSA-N
XLogP1.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate
CID 62206095
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030
ethyl 3-(6-imino-9,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxopropanoate
CID 57087215
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate
CID 103484454
ethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate
CID 174459150
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63152972
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
CID 3049465
ethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate
CID 110226024
ethyl 3H-1,2-benzothiazole-2-carboxylate
CID 90830724
2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)acetamide
CID 52862501
ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate
CID 5400987

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate (CID 58736945) is ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate is CCOC(=O)C(=O)CN1Cc2ccccc2C1.
What is the InChIKey of ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate?
The InChIKey is SNMVSLGDFYLYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-17-13(16)12(15)9-14-7-10-5-3-4-6-11(10)8-14/h3-6H,2,7-9H2,1H3.
What are the key properties of ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate?
ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate has a molecular weight of 233.27 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate is sourced from PubChem (CID 58736945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).