3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate

C16H17NO5 — CID 110495047

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate
SMILESO=C(OCCCN1C(=O)c2ccccc2C1=O)C1CCCO1
InChIInChI=1S/C16H17NO5/c18-14-11-5-1-2-6-12(11)15(19)17(14)8-4-10-22-16(20)13-7-3-9-21-13/h1-2,5-6,13H,3-4,7-10H2
InChIKeyZYFRWPCLPXYXDL-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.39
Rot. Bonds5

About 3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate

3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate (PubChem CID 110495047) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate
PubChem CID110495047
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate
SMILESO=C(OCCCN1C(=O)c2ccccc2C1=O)C1CCCO1
InChIInChI=1S/C16H17NO5/c18-14-11-5-1-2-6-12(11)15(19)17(14)8-4-10-22-16(20)13-7-3-9-21-13/h1-2,5-6,13H,3-4,7-10H2
InChIKeyZYFRWPCLPXYXDL-UHFFFAOYSA-N
XLogP1.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate (CID 110495047) is 3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate is O=C(OCCCN1C(=O)c2ccccc2C1=O)C1CCCO1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate?
The InChIKey is ZYFRWPCLPXYXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c18-14-11-5-1-2-6-12(11)15(19)17(14)8-4-10-22-16(20)13-7-3-9-21-13/h1-2,5-6,13H,3-4,7-10H2.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate?
3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate is sourced from PubChem (CID 110495047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).