tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate

C19H28O5 — CID 20726498

About tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20726498) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 20726498
• Molecular Formula: C19H28O5
• Molecular Weight: 336.43 g/mol
• Exact Mass: 336.19
• IUPAC Name: tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1C(=O)OC(=O)C1CC1C(C)C2CC(C(=O)OC(C)(C)C)C1C2
• InChI: InChI=1S/C19H28O5/c1-9-11-6-14(15(7-11)18(22)24-19(3,4)5)12(9)8-13-10(2)16(20)23-17(13)21/h9-15H,6-8H2,1-5H3
• InChIKey: FQHRLQSUHZBHOO-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.43
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 20726498) is tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate is CC1C(=O)OC(=O)C1CC1C(C)C2CC(C(=O)OC(C)(C)C)C1C2.

What is the InChIKey of tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is FQHRLQSUHZBHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-9-11-6-14(15(7-11)18(22)24-19(3,4)5)12(9)8-13-10(2)16(20)23-17(13)21/h9-15H,6-8H2,1-5H3.

What are the key properties of tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20726498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).