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

C13H21NO2 — CID 101436375

IUPACmethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCCC[C@]12C=CC[C@H](CC1)N2C(=O)OC
InChIInChI=1S/C13H21NO2/c1-3-4-8-13-9-5-6-11(7-10-13)14(13)12(15)16-2/h5,9,11H,3-4,6-8,10H2,1-2H3/t11-,13+/m1/s1
InChIKeyJFZAIYQYLPDIRA-YPMHNXCESA-N
MW223.32 g/mol
LogP3.11
Rot. Bonds3

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

methyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 101436375) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is methyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID101436375
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namemethyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCCC[C@]12C=CC[C@H](CC1)N2C(=O)OC
InChIInChI=1S/C13H21NO2/c1-3-4-8-13-9-5-6-11(7-10-13)14(13)12(15)16-2/h5,9,11H,3-4,6-8,10H2,1-2H3/t11-,13+/m1/s1
InChIKeyJFZAIYQYLPDIRA-YPMHNXCESA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

methyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 101436383
methyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 150170409
trans-methyl (1R,2R)-1-butyl-2-hydroxycyclopentane-1-carboxylate
CID 100924279
methyl 2-butyloxirane-2-carboxylate
CID 18471262
1-pentyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155270750
methyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 23636284
ethane;methyl 4-propylpiperidine-1-carboxylate
CID 145047424
1-O-methyl 4-O-tetradecyl piperidine-1,4-dicarboxylate
CID 91742588
4-butyl-4-methyl-1H-pyrimidine
CID 90806003
1-butyl-4,4-difluorocyclohex-2-en-1-ol
CID 165497636
methyl (2R)-2-propyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 93233748
methyl 2-(cyclopent-3-en-1-ylamino)hexanoate
CID 103868518

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of methyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 101436375) is methyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for methyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCCC[C@]12C=CC[C@H](CC1)N2C(=O)OC.
What is the InChIKey of methyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is JFZAIYQYLPDIRA-YPMHNXCESA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-4-8-13-9-5-6-11(7-10-13)14(13)12(15)16-2/h5,9,11H,3-4,6-8,10H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of methyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
methyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 101436375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).