but-2-enedioic acid;2-methylpropyl N-[1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)piperidin-4-yl]-N-methylcarbamate

C24H32N2O6 — CID 67858262

About but-2-enedioic acid;2-methylpropyl N-[1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)piperidin-4-yl]-N-methylcarbamate

but-2-enedioic acid;2-methylpropyl N-[1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)piperidin-4-yl]-N-methylcarbamate (PubChem CID 67858262) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is but-2-enedioic acid;2-methylpropyl N-[1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: but-2-enedioic acid;2-methylpropyl N-[1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)piperidin-4-yl]-N-methylcarbamate
• PubChem CID: 67858262
• Molecular Formula: C24H32N2O6
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.23
• IUPAC Name: but-2-enedioic acid;2-methylpropyl N-[1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)piperidin-4-yl]-N-methylcarbamate
• SMILES: CC(C)COC(=O)N(C)C1CCN(CC2=Cc3ccccc32)CC1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C20H28N2O2.C4H4O4/c1-15(2)14-24-20(23)21(3)18-8-10-22(11-9-18)13-17-12-16-6-4-5-7-19(16)17;5-3(6)1-2-4(7)8/h4-7,12,15,18H,8-11,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: HEQJCBDQEQGPDP-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-methylpropyl N-[1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)piperidin-4-yl]-N-methylcarbamate?

The IUPAC name of but-2-enedioic acid;2-methylpropyl N-[1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)piperidin-4-yl]-N-methylcarbamate (CID 67858262) is but-2-enedioic acid;2-methylpropyl N-[1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)piperidin-4-yl]-N-methylcarbamate.

What is the SMILES notation for but-2-enedioic acid;2-methylpropyl N-[1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)piperidin-4-yl]-N-methylcarbamate?

The canonical SMILES for but-2-enedioic acid;2-methylpropyl N-[1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)piperidin-4-yl]-N-methylcarbamate is CC(C)COC(=O)N(C)C1CCN(CC2=Cc3ccccc32)CC1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;2-methylpropyl N-[1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)piperidin-4-yl]-N-methylcarbamate?

The InChIKey is HEQJCBDQEQGPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2.C4H4O4/c1-15(2)14-24-20(23)21(3)18-8-10-22(11-9-18)13-17-12-16-6-4-5-7-19(16)17;5-3(6)1-2-4(7)8/h4-7,12,15,18H,8-11,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;2-methylpropyl N-[1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)piperidin-4-yl]-N-methylcarbamate?

but-2-enedioic acid;2-methylpropyl N-[1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)piperidin-4-yl]-N-methylcarbamate has a molecular weight of 444.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;2-methylpropyl N-[1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 67858262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).