(E)-but-2-enedioic acid;8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene

C19H23NO4 — CID 18694313

IUPAC(E)-but-2-enedioic acid;8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESCc1ccc(C2=CC3CCC(C2)N3C)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H19N.C4H4O4/c1-11-3-5-12(6-4-11)13-9-14-7-8-15(10-13)16(14)2;5-3(6)1-2-4(7)8/h3-6,9,14-15H,7-8,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCSOJZVBSZHYBIF-WLHGVMLRSA-N
MW329.40 g/mol
LogP2.96
Rot. Bonds3

About (E)-but-2-enedioic acid;8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene

(E)-but-2-enedioic acid;8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 18694313) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID18694313
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(E)-but-2-enedioic acid;8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESCc1ccc(C2=CC3CCC(C2)N3C)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H19N.C4H4O4/c1-11-3-5-12(6-4-11)13-9-14-7-8-15(10-13)16(14)2;5-3(6)1-2-4(7)8/h3-6,9,14-15H,7-8,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCSOJZVBSZHYBIF-WLHGVMLRSA-N
XLogP2.96
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene with MolForge

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Related Compounds

AH-9700
CID 9842381
3-(8-Methyl-3-p-tolyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acrylic acid methyl ester
CID 44272729
(E)-5-((3S,5R)-8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-yl)-pent-2-enoic acid
CID 44350324
CB 2201
CID 6444786
Benzeneethanamine, 4-butyl-N,alpha-dimethyl-, (E)-2-butenedioate (1:1)
CID 6445249
Pyrrolidine, 1-(6,7-dihydro-5H-benzocyclohepten-7-yl)-, (E)-2-butenedioate (2:1)
CID 6446570
Phenethylamine, N-methyl-N-(2-methyl-3,3-diphenylallyl)-, maleate (1:1)
CID 6444457
Piperidine, 4-inden-2-yl-1-methyl-, fumarate (1:1)
CID 6445080
Benzenepropanamine, gamma-phenyl-N,N,gamma-trimethyl-, (Z)-2-butenedioate (1:1)
CID 6445494
Setiptiline Maleate
CID 5282470
(E)-but-2-enedioic acid;1,2,5-trimethyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 46905445
1-methyl-2-(4-phenylbutyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 49860453

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of (E)-but-2-enedioic acid;8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene (CID 18694313) is (E)-but-2-enedioic acid;8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for (E)-but-2-enedioic acid;8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for (E)-but-2-enedioic acid;8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene is Cc1ccc(C2=CC3CCC(C2)N3C)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is CSOJZVBSZHYBIF-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H19N.C4H4O4/c1-11-3-5-12(6-4-11)13-9-14-7-8-15(10-13)16(14)2;5-3(6)1-2-4(7)8/h3-6,9,14-15H,7-8,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene?
(E)-but-2-enedioic acid;8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 329.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 18694313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).