methyl (E)-2-methyl-4-[(1R,3R,5S,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]-4-oxobut-2-enoate

C19H27NO5 — CID 102003048

IUPACmethyl (E)-2-methyl-4-[(1R,3R,5S,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]-4-oxobut-2-enoate
SMILESCOC(=O)/C(C)=C/C(=O)[C@@H]1C[C@@H]2C[C@@H](OC(=O)C=C(C)C)[C@H](C1)N2C
InChIInChI=1S/C19H27NO5/c1-11(2)6-18(22)25-17-10-14-8-13(9-15(17)20(14)4)16(21)7-12(3)19(23)24-5/h6-7,13-15,17H,8-10H2,1-5H3/b12-7+/t13-,14-,15+,17-/m1/s1
InChIKeyUQMDVCHEAZZZRU-HHZTXEDGSA-N
MW349.43 g/mol
LogP2.04
Rot. Bonds5

About methyl (E)-2-methyl-4-[(1R,3R,5S,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]-4-oxobut-2-enoate

methyl (E)-2-methyl-4-[(1R,3R,5S,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]-4-oxobut-2-enoate (PubChem CID 102003048) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (E)-2-methyl-4-[(1R,3R,5S,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-4-[(1R,3R,5S,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]-4-oxobut-2-enoate
PubChem CID102003048
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namemethyl (E)-2-methyl-4-[(1R,3R,5S,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]-4-oxobut-2-enoate
SMILESCOC(=O)/C(C)=C/C(=O)[C@@H]1C[C@@H]2C[C@@H](OC(=O)C=C(C)C)[C@H](C1)N2C
InChIInChI=1S/C19H27NO5/c1-11(2)6-18(22)25-17-10-14-8-13(9-15(17)20(14)4)16(21)7-12(3)19(23)24-5/h6-7,13-15,17H,8-10H2,1-5H3/b12-7+/t13-,14-,15+,17-/m1/s1
InChIKeyUQMDVCHEAZZZRU-HHZTXEDGSA-N
XLogP2.04
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-2-methyl-4-[(1R,3R,5S,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-4-[(1R,3R,5S,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-2-methyl-4-[(1R,3R,5S,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]-4-oxobut-2-enoate (CID 102003048) is methyl (E)-2-methyl-4-[(1R,3R,5S,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-4-[(1R,3R,5S,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-4-[(1R,3R,5S,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]-4-oxobut-2-enoate is COC(=O)/C(C)=C/C(=O)[C@@H]1C[C@@H]2C[C@@H](OC(=O)C=C(C)C)[C@H](C1)N2C.
What is the InChIKey of methyl (E)-2-methyl-4-[(1R,3R,5S,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]-4-oxobut-2-enoate?
The InChIKey is UQMDVCHEAZZZRU-HHZTXEDGSA-N. The full InChI is InChI=1S/C19H27NO5/c1-11(2)6-18(22)25-17-10-14-8-13(9-15(17)20(14)4)16(21)7-12(3)19(23)24-5/h6-7,13-15,17H,8-10H2,1-5H3/b12-7+/t13-,14-,15+,17-/m1/s1.
What are the key properties of methyl (E)-2-methyl-4-[(1R,3R,5S,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]-4-oxobut-2-enoate?
methyl (E)-2-methyl-4-[(1R,3R,5S,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]-4-oxobut-2-enoate has a molecular weight of 349.43 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-4-[(1R,3R,5S,6R)-8-methyl-6-(3-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 102003048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).