9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate

C19H32N2O7 — CID 171936560

About 9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate

9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate (PubChem CID 171936560) has the molecular formula C19H32N2O7 and a molecular weight of 400.47 g/mol. Its IUPAC name is 9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate.

Molecular Properties

• Compound Name: 9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
• PubChem CID: 171936560
• Molecular Formula: C19H32N2O7
• Molecular Weight: 400.47 g/mol
• Exact Mass: 400.22
• IUPAC Name: 9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
• SMILES: COC(=O)C1(NC(=O)OC(C)(C)C)CC2COCC(C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H32N2O7/c1-17(2,3)27-15(23)20-19(14(22)25-7)8-12-10-26-11-13(9-19)21(12)16(24)28-18(4,5)6/h12-13H,8-11H2,1-7H3,(H,20,23)
• InChIKey: INRLWUVLPWFZBC-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.47
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?

The IUPAC name of 9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate (CID 171936560) is 9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate.

What is the SMILES notation for 9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?

The canonical SMILES for 9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CC2COCC(C1)N2C(=O)OC(C)(C)C.

What is the InChIKey of 9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?

The InChIKey is INRLWUVLPWFZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O7/c1-17(2,3)27-15(23)20-19(14(22)25-7)8-12-10-26-11-13(9-19)21(12)16(24)28-18(4,5)6/h12-13H,8-11H2,1-7H3,(H,20,23).

What are the key properties of 9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?

9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate has a molecular weight of 400.47 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate is sourced from PubChem (CID 171936560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).