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

C15H25NO2 — CID 11276793

IUPACmethyl (1R,5S)-8-hexyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCCCCCN1[C@@H]2CC=C(C(=O)OC)[C@H]1CC2
InChIInChI=1S/C15H25NO2/c1-3-4-5-6-11-16-12-7-9-13(15(17)18-2)14(16)10-8-12/h9,12,14H,3-8,10-11H2,1-2H3/t12-,14-/m1/s1
InChIKeyXZLORXKQLIHOHW-TZMCWYRMSA-N
MW251.37 g/mol
LogP2.90
Rot. Bonds6

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

methyl (1R,5S)-8-hexyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 11276793) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is methyl (1R,5S)-8-hexyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-hexyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID11276793
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Namemethyl (1R,5S)-8-hexyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCCCCCN1[C@@H]2CC=C(C(=O)OC)[C@H]1CC2
InChIInChI=1S/C15H25NO2/c1-3-4-5-6-11-16-12-7-9-13(15(17)18-2)14(16)10-8-12/h9,12,14H,3-8,10-11H2,1-2H3/t12-,14-/m1/s1
InChIKeyXZLORXKQLIHOHW-TZMCWYRMSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (1R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 21119860
8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 67516294
methanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 91873527
8-heptyl-8-azabicyclo[3.2.1]octane
CID 138507431
(2,5-dioxopyrrolidin-1-yl) 4-[(6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-en-9-yl]butanoate
CID 139445196
methyl (1R,2S,3S,5R)-8-heptyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90679961
methyl 1-tetradecylpyrrole-3-carboxylate
CID 155368040
methyl (5R)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 98072614
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 91118420
dimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate
CID 135053669
1-[(1R,5S)-6-methyl-6-azabicyclo[3.2.2]non-2-en-2-yl]propan-1-one
CID 10856343

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-hexyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-hexyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 11276793) is methyl (1R,5S)-8-hexyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-hexyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-hexyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is CCCCCCN1[C@@H]2CC=C(C(=O)OC)[C@H]1CC2.
What is the InChIKey of methyl (1R,5S)-8-hexyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is XZLORXKQLIHOHW-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H25NO2/c1-3-4-5-6-11-16-12-7-9-13(15(17)18-2)14(16)10-8-12/h9,12,14H,3-8,10-11H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of methyl (1R,5S)-8-hexyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-hexyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 251.37 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-hexyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11276793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).