dimethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

C15H23NO4 — CID 101436373

IUPACdimethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCCCC[C@@]12CC[C@@H](CC=C1C(=O)OC)N2C(=O)OC
InChIInChI=1S/C15H23NO4/c1-4-5-9-15-10-8-11(16(15)14(18)20-3)6-7-12(15)13(17)19-2/h7,11H,4-6,8-10H2,1-3H3/t11-,15-/m1/s1
InChIKeyBGCXXWNWBGAWLQ-IAQYHMDHSA-N
MW281.35 g/mol
LogP2.65
Rot. Bonds4

About dimethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

dimethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (PubChem CID 101436373) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is dimethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
PubChem CID101436373
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namedimethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCCCC[C@@]12CC[C@@H](CC=C1C(=O)OC)N2C(=O)OC
InChIInChI=1S/C15H23NO4/c1-4-5-9-15-10-8-11(16(15)14(18)20-3)6-7-12(15)13(17)19-2/h7,11H,4-6,8-10H2,1-3H3/t11-,15-/m1/s1
InChIKeyBGCXXWNWBGAWLQ-IAQYHMDHSA-N
XLogP2.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate with MolForge

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Related Compounds

(-)-Anhydroecgonine methyl ester
CID 119478
Methyl 8-methyl-8-azabicyclo[3.2.1]oct-3-ene-4-carboxylate
CID 592280
Ecgonidine ethyl ester
CID 25222744
Ecgonidine methyl ester mesylate
CID 14355582
Ethyl 8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 251887
methyl (1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate;hydrobromide
CID 168475405
8-Tert-butyl 2-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10221000
1,8-Dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 77161603
methyl (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10487649
Methyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 21138077
Ethyl ecgonidine
CID 129847219
Methyl 2-(2-methoxycarbonylcyclohexen-1-yl)-2,5-dihydropyrrole-1-carboxylate
CID 135001411

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The IUPAC name of dimethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (CID 101436373) is dimethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The canonical SMILES for dimethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is CCCC[C@@]12CC[C@@H](CC=C1C(=O)OC)N2C(=O)OC.
What is the InChIKey of dimethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The InChIKey is BGCXXWNWBGAWLQ-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H23NO4/c1-4-5-9-15-10-8-11(16(15)14(18)20-3)6-7-12(15)13(17)19-2/h7,11H,4-6,8-10H2,1-3H3/t11-,15-/m1/s1.
What are the key properties of dimethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
dimethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is sourced from PubChem (CID 101436373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).