(1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate

C19H19NO4 — CID 148996664

IUPAC(1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H19NO4/c21-17-14-3-1-2-4-15(14)18(22)20(17)24-19(23)16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2
InChIKeyPYUZVUIQOIPHIQ-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.81
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate

(1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate (PubChem CID 148996664) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate
PubChem CID148996664
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H19NO4/c21-17-14-3-1-2-4-15(14)18(22)20(17)24-19(23)16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2
InChIKeyPYUZVUIQOIPHIQ-UHFFFAOYSA-N
XLogP2.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.81
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

1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl cyclohexanecarboxylate
CID 704835
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 3-phenylpropanoate
CID 3693673
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 2-(4-methylphenyl)acetate
CID 20721907
1,3-Dioxoisoindolin-2-yl 1-methylcyclohexane-1-carboxylate
CID 122377369
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 2-(4-(2-methylpropyl)phenyl)propanoate
CID 137346700
1,3-Dioxoisoindolin-2-YL cyclopentanecarboxylate
CID 138978589
1-(1,3-Dioxoisoindolin-2-YL) 4-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate
CID 146446473
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 1-phenylcyclopropane-1-carboxylate
CID 146479586
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 4,4-difluorocyclohexane-1-carboxylate
CID 154718542
1,3-Dioxoisoindolin-2-yl cyclobutanecarboxylate
CID 154719775
N-(1-adamantyl)phthalimide
CID 477698
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 2-(4-fluorophenyl)acetate
CID 163201314

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate (CID 148996664) is (1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate is O=C(ON1C(=O)c2ccccc2C1=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate?
The InChIKey is PYUZVUIQOIPHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c21-17-14-3-1-2-4-15(14)18(22)20(17)24-19(23)16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2.
What are the key properties of (1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate?
(1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate is sourced from PubChem (CID 148996664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).