ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate

C23H37NO6 — CID 123698625

About ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate

ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate (PubChem CID 123698625) has the molecular formula C23H37NO6 and a molecular weight of 423.55 g/mol. Its IUPAC name is ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
• PubChem CID: 123698625
• Molecular Formula: C23H37NO6
• Molecular Weight: 423.55 g/mol
• Exact Mass: 423.26
• IUPAC Name: ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)OC(C)(C)C)CC2(CC2)C2C(C(=O)OC(C)(C)C)C21
• InChI: InChI=1S/C23H37NO6/c1-19(2,3)28-16(25)13-14-15(13)23(12-22(14)10-11-22,17(26)29-20(4,5)6)24-18(27)30-21(7,8)9/h13-15H,10-12H2,1-9H3,(H,24,27)
• InChIKey: VBGUWEAABOMSOP-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.55
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate?

The IUPAC name of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate (CID 123698625) is ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate.

What is the SMILES notation for ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate?

The canonical SMILES for ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate is CC(C)(C)OC(=O)NC1(C(=O)OC(C)(C)C)CC2(CC2)C2C(C(=O)OC(C)(C)C)C21.

What is the InChIKey of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate?

The InChIKey is VBGUWEAABOMSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO6/c1-19(2,3)28-16(25)13-14-15(13)23(12-22(14)10-11-22,17(26)29-20(4,5)6)24-18(27)30-21(7,8)9/h13-15H,10-12H2,1-9H3,(H,24,27).

What are the key properties of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate?

ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate has a molecular weight of 423.55 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate is sourced from PubChem (CID 123698625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).