(Z)-but-2-enedioic acid;(E)-1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine

C20H24Cl2N2O5 — CID 11954313

About (Z)-but-2-enedioic acid;(E)-1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine

(Z)-but-2-enedioic acid;(E)-1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine (PubChem CID 11954313) has the molecular formula C20H24Cl2N2O5 and a molecular weight of 443.33 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(E)-1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;(E)-1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine
• PubChem CID: 11954313
• Molecular Formula: C20H24Cl2N2O5
• Molecular Weight: 443.33 g/mol
• Exact Mass: 442.11
• IUPAC Name: (Z)-but-2-enedioic acid;(E)-1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine
• SMILES: CO/N=C/[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(Cl)c1)N2C.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C16H20Cl2N2O.C4H4O4/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10;5-3(6)1-2-4(7)8/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b19-9+;2-1-/t11-,12-,13-,16+;/m0./s1
• InChIKey: XVXRAWKEYKMWFS-SOMFYRHDSA-N
• XLogP: 3.90
• TPSA: 99.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.33
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(E)-1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine?

The IUPAC name of (Z)-but-2-enedioic acid;(E)-1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine (CID 11954313) is (Z)-but-2-enedioic acid;(E)-1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine.

What is the SMILES notation for (Z)-but-2-enedioic acid;(E)-1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine?

The canonical SMILES for (Z)-but-2-enedioic acid;(E)-1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine is CO/N=C/[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(Cl)c1)N2C.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;(E)-1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine?

The InChIKey is XVXRAWKEYKMWFS-SOMFYRHDSA-N. The full InChI is InChI=1S/C16H20Cl2N2O.C4H4O4/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10;5-3(6)1-2-4(7)8/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b19-9+;2-1-/t11-,12-,13-,16+;/m0./s1.

What are the key properties of (Z)-but-2-enedioic acid;(E)-1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine?

(Z)-but-2-enedioic acid;(E)-1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine has a molecular weight of 443.33 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;(E)-1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine is sourced from PubChem (CID 11954313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).