(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate

C15H19NO3S — CID 87551688

IUPAC(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1=CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C15H19NO3S/c1-20(17,18)19-15-9-13-7-8-14(10-15)16(13)11-12-5-3-2-4-6-12/h2-6,9,13-14H,7-8,10-11H2,1H3
InChIKeyBMZNITRUQUJKPB-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.28
Rot. Bonds4

About (8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate

(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate (PubChem CID 87551688) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate.

Molecular Properties

Compound Name(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate
PubChem CID87551688
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1=CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C15H19NO3S/c1-20(17,18)19-15-9-13-7-8-14(10-15)16(13)11-12-5-3-2-4-6-12/h2-6,9,13-14H,7-8,10-11H2,1H3
InChIKeyBMZNITRUQUJKPB-UHFFFAOYSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

8-benzyl-3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972933
8-benzyl-3-(6-methoxypyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972761
8-benzyl-3-(2-propan-2-yloxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971014
lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate
CID 102525351
8-benzyl-3-(4-methoxy-3,5-dimethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971011
8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171971578
8-benzyl-3-(9H-fluoren-9-yl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171968591
8-benzyl-3-(2,5-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972923
2-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diethylethanamine
CID 171973631
8-benzyl-3-[2-(2-ethoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171969286
8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171967717
8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971789

Frequently Asked Questions

What is the IUPAC name of (8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate?
The IUPAC name of (8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate (CID 87551688) is (8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate.
What is the SMILES notation for (8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate?
The canonical SMILES for (8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate is CS(=O)(=O)OC1=CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of (8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate?
The InChIKey is BMZNITRUQUJKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-20(17,18)19-15-9-13-7-8-14(10-15)16(13)11-12-5-3-2-4-6-12/h2-6,9,13-14H,7-8,10-11H2,1H3.
What are the key properties of (8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate?
(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate has a molecular weight of 293.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate is sourced from PubChem (CID 87551688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).