2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C36H56N4O13 — CID 158476151

About 2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 158476151) has the molecular formula C36H56N4O13 and a molecular weight of 752.86 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 158476151
• Molecular Formula: C36H56N4O13
• Molecular Weight: 752.86 g/mol
• Exact Mass: 752.38
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCOC(=O)OCOC(=O)[C@H]1[C@@H](C(=O)N2CCN(C)CC2)[C@@H]2CC[C@H]1O2.CN1CCN(C(=O)[C@@H]2[C@H](C(=O)OCOC(=O)C(C)(C)C)[C@H]3CC[C@@H]2O3)CC1
• InChI: InChI=1S/C19H30N2O6.C17H26N2O7/c1-19(2,3)18(24)26-11-25-17(23)15-13-6-5-12(27-13)14(15)16(22)21-9-7-20(4)8-10-21;1-3-23-17(22)25-10-24-16(21)14-12-5-4-11(26-12)13(14)15(20)19-8-6-18(2)7-9-19/h12-15H,5-11H2,1-4H3;11-14H,3-10H2,1-2H3/t12-,13+,14-,15+;11-,12+,13-,14+/m00/s1
• InChIKey: HGYORKUMIXAUHF-NRFDPFORSA-N
• XLogP: 0.87
• TPSA: 179.99 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.86
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 158476151) is 2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)OCOC(=O)[C@H]1[C@@H](C(=O)N2CCN(C)CC2)[C@@H]2CC[C@H]1O2.CN1CCN(C(=O)[C@@H]2[C@H](C(=O)OCOC(=O)C(C)(C)C)[C@H]3CC[C@@H]2O3)CC1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is HGYORKUMIXAUHF-NRFDPFORSA-N. The full InChI is InChI=1S/C19H30N2O6.C17H26N2O7/c1-19(2,3)18(24)26-11-25-17(23)15-13-6-5-12(27-13)14(15)16(22)21-9-7-20(4)8-10-21;1-3-23-17(22)25-10-24-16(21)14-12-5-4-11(26-12)13(14)15(20)19-8-6-18(2)7-9-19/h12-15H,5-11H2,1-4H3;11-14H,3-10H2,1-2H3/t12-,13+,14-,15+;11-,12+,13-,14+/m00/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 752.86 g/mol, XLogP of 0.87, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 158476151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).