2-(3-methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid

C21H29NO4 — CID 12827416

IUPAC2-(3-methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid
SMILESCC(C)=CCN1CCCC2(c3ccccc3)CCC1C2.O=C(O)C(=O)O
InChIInChI=1S/C19H27N.C2H2O4/c1-16(2)10-14-20-13-6-11-19(12-9-18(20)15-19)17-7-4-3-5-8-17;3-1(4)2(5)6/h3-5,7-8,10,18H,6,9,11-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySPGLBKILZAQQMP-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.69
Rot. Bonds3

About 2-(3-methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid

2-(3-methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid (PubChem CID 12827416) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-(3-methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid.

Molecular Properties

Compound Name2-(3-methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid
PubChem CID12827416
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name2-(3-methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid
SMILESCC(C)=CCN1CCCC2(c3ccccc3)CCC1C2.O=C(O)C(=O)O
InChIInChI=1S/C19H27N.C2H2O4/c1-16(2)10-14-20-13-6-11-19(12-9-18(20)15-19)17-7-4-3-5-8-17;3-1(4)2(5)6/h3-5,7-8,10,18H,6,9,11-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySPGLBKILZAQQMP-UHFFFAOYSA-N
XLogP3.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid?
The IUPAC name of 2-(3-methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid (CID 12827416) is 2-(3-methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid.
What is the SMILES notation for 2-(3-methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid?
The canonical SMILES for 2-(3-methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid is CC(C)=CCN1CCCC2(c3ccccc3)CCC1C2.O=C(O)C(=O)O.
What is the InChIKey of 2-(3-methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid?
The InChIKey is SPGLBKILZAQQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N.C2H2O4/c1-16(2)10-14-20-13-6-11-19(12-9-18(20)15-19)17-7-4-3-5-8-17;3-1(4)2(5)6/h3-5,7-8,10,18H,6,9,11-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-(3-methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid?
2-(3-methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid has a molecular weight of 359.47 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid is sourced from PubChem (CID 12827416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).