ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate

C13H13NO5 — CID 677335

IUPACethyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
SMILESCCOC(=O)[C@H](C)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO5/c1-3-18-13(17)8(2)19-14-11(15)9-6-4-5-7-10(9)12(14)16/h4-8H,3H2,1-2H3/t8-/m0/s1
InChIKeyKBBDZJBCADSKJB-QMMMGPOBSA-N
MW263.25 g/mol
LogP1.17
Rot. Bonds4

About ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate

ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate (PubChem CID 677335) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
PubChem CID677335
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Nameethyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
SMILESCCOC(=O)[C@H](C)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO5/c1-3-18-13(17)8(2)19-14-11(15)9-6-4-5-7-10(9)12(14)16/h4-8H,3H2,1-2H3/t8-/m0/s1
InChIKeyKBBDZJBCADSKJB-QMMMGPOBSA-N
XLogP1.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate?
The IUPAC name of ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate (CID 677335) is ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate.
What is the SMILES notation for ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate?
The canonical SMILES for ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate is CCOC(=O)[C@H](C)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate?
The InChIKey is KBBDZJBCADSKJB-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13NO5/c1-3-18-13(17)8(2)19-14-11(15)9-6-4-5-7-10(9)12(14)16/h4-8H,3H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate?
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate has a molecular weight of 263.25 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate is sourced from PubChem (CID 677335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).