(5-methyl-2-propan-2-ylcyclohexyl) 3,3-diethoxy-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate

C23H37NO7 — CID 139845091

About (5-methyl-2-propan-2-ylcyclohexyl) 3,3-diethoxy-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 3,3-diethoxy-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate (PubChem CID 139845091) has the molecular formula C23H37NO7 and a molecular weight of 439.55 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 3,3-diethoxy-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) 3,3-diethoxy-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate
• PubChem CID: 139845091
• Molecular Formula: C23H37NO7
• Molecular Weight: 439.55 g/mol
• Exact Mass: 439.26
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) 3,3-diethoxy-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate
• SMILES: CCOC1(OCC)CC(C(=O)OC2CC(C)CCC2C(C)C)C1C(=O)N1CCOC1=O
• InChI: InChI=1S/C23H37NO7/c1-6-29-23(30-7-2)13-17(19(23)20(25)24-10-11-28-22(24)27)21(26)31-18-12-15(5)8-9-16(18)14(3)4/h14-19H,6-13H2,1-5H3
• InChIKey: ZHSNPQGPGXNSOB-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 3,3-diethoxy-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 3,3-diethoxy-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate (CID 139845091) is (5-methyl-2-propan-2-ylcyclohexyl) 3,3-diethoxy-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate.

What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 3,3-diethoxy-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate?

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 3,3-diethoxy-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate is CCOC1(OCC)CC(C(=O)OC2CC(C)CCC2C(C)C)C1C(=O)N1CCOC1=O.

What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 3,3-diethoxy-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate?

The InChIKey is ZHSNPQGPGXNSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO7/c1-6-29-23(30-7-2)13-17(19(23)20(25)24-10-11-28-22(24)27)21(26)31-18-12-15(5)8-9-16(18)14(3)4/h14-19H,6-13H2,1-5H3.

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 3,3-diethoxy-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate?

(5-methyl-2-propan-2-ylcyclohexyl) 3,3-diethoxy-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate has a molecular weight of 439.55 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-propan-2-ylcyclohexyl) 3,3-diethoxy-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 139845091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).