8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

C14H21NO4 — CID 67516294

IUPAC8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCCCCOC(=O)N1C2CC=C(C(=O)OC)C1CC2
InChIInChI=1S/C14H21NO4/c1-3-4-9-19-14(17)15-10-5-7-11(13(16)18-2)12(15)8-6-10/h7,10,12H,3-6,8-9H2,1-2H3
InChIKeyDSXXQKFXTMDJCN-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.26
Rot. Bonds4

About 8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (PubChem CID 67516294) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
PubChem CID67516294
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCCCCOC(=O)N1C2CC=C(C(=O)OC)C1CC2
InChIInChI=1S/C14H21NO4/c1-3-4-9-19-14(17)15-10-5-7-11(13(16)18-2)12(15)8-6-10/h7,10,12H,3-6,8-9H2,1-2H3
InChIKeyDSXXQKFXTMDJCN-UHFFFAOYSA-N
XLogP2.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate with MolForge

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Related Compounds

methyl (1R,5S)-8-hexyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 11276793
methyl (1R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 21119860
ethyl (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 139024699
butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175819768
butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166549793
8-O-tert-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate;8-O-tert-butyl 2-O-methyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 160509642
butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate
CID 175936320
12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate
CID 14040084
ethyl (1R,5S)-2-pyridin-3-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 10858159
ethyl (1R,5S)-2-(3-chloropyrazin-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 10968379
butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175970553
9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate
CID 152781245

Frequently Asked Questions

What is the IUPAC name of 8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The IUPAC name of 8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (CID 67516294) is 8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.
What is the SMILES notation for 8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The canonical SMILES for 8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is CCCCOC(=O)N1C2CC=C(C(=O)OC)C1CC2.
What is the InChIKey of 8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The InChIKey is DSXXQKFXTMDJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-4-9-19-14(17)15-10-5-7-11(13(16)18-2)12(15)8-6-10/h7,10,12H,3-6,8-9H2,1-2H3.
What are the key properties of 8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is sourced from PubChem (CID 67516294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).