3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate

C16H15NO6 — CID 162341751

IUPAC3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate
SMILESCOC(=O)C1CCC(C(=O)ON2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C16H15NO6/c1-22-15(20)9-6-7-10(8-9)16(21)23-17-13(18)11-4-2-3-5-12(11)14(17)19/h2-5,9-10H,6-8H2,1H3
InChIKeySDNCQIDJJRPMEF-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.33
Rot. Bonds3

About 3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate

3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate (PubChem CID 162341751) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate
PubChem CID162341751
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate
SMILESCOC(=O)C1CCC(C(=O)ON2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C16H15NO6/c1-22-15(20)9-6-7-10(8-9)16(21)23-17-13(18)11-4-2-3-5-12(11)14(17)19/h2-5,9-10H,6-8H2,1H3
InChIKeySDNCQIDJJRPMEF-UHFFFAOYSA-N
XLogP1.33
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl) 4-fluorocyclohexane-1-carboxylate
CID 162341521
2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate
CID 178202360
(1,3-dioxoisoindol-2-yl) 3-fluorocyclobutane-1-carboxylate
CID 162341549
(1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate
CID 171104193
(1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane
CID 177047488
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
(1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate
CID 148996664
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate
CID 131740729
methyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidine-4-carboxylate
CID 717639
1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate
CID 178202377

Frequently Asked Questions

What is the IUPAC name of 3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate?
The IUPAC name of 3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate (CID 162341751) is 3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate?
The canonical SMILES for 3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate is COC(=O)C1CCC(C(=O)ON2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate?
The InChIKey is SDNCQIDJJRPMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-22-15(20)9-6-7-10(8-9)16(21)23-17-13(18)11-4-2-3-5-12(11)14(17)19/h2-5,9-10H,6-8H2,1H3.
What are the key properties of 3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate?
3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate has a molecular weight of 317.30 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 162341751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).