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

C20H21NO4 — CID 4146967

IUPAC(1,3-dioxoisoindol-2-yl)methyl adamantane-1-carboxylate
SMILESO=C1c2ccccc2C(=O)N1COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H21NO4/c22-17-15-3-1-2-4-16(15)18(23)21(17)11-25-19(24)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2
InChIKeyJKFMDHUOWJABEI-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.00
Rot. Bonds3

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

(1,3-dioxoisoindol-2-yl)methyl adamantane-1-carboxylate (PubChem CID 4146967) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl adamantane-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl adamantane-1-carboxylate
PubChem CID4146967
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl adamantane-1-carboxylate
SMILESO=C1c2ccccc2C(=O)N1COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H21NO4/c22-17-15-3-1-2-4-16(15)18(23)21(17)11-25-19(24)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2
InChIKeyJKFMDHUOWJABEI-UHFFFAOYSA-N
XLogP3.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl adamantane-1-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl adamantane-1-carboxylate (CID 4146967) is (1,3-dioxoisoindol-2-yl)methyl adamantane-1-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl adamantane-1-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl adamantane-1-carboxylate is O=C1c2ccccc2C(=O)N1COC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl adamantane-1-carboxylate?
The InChIKey is JKFMDHUOWJABEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c22-17-15-3-1-2-4-16(15)18(23)21(17)11-25-19(24)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl adamantane-1-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl adamantane-1-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.00, 3 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)methyl adamantane-1-carboxylate is sourced from PubChem (CID 4146967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).