2-methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid

C17H23NO4 — CID 12827402

IUPAC2-methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid
SMILESCN1CCCC2(c3ccccc3)CCC1C2.O=C(O)C(=O)O
InChIInChI=1S/C15H21N.C2H2O4/c1-16-11-5-9-15(10-8-14(16)12-15)13-6-3-2-4-7-13;3-1(4)2(5)6/h2-4,6-7,14H,5,8-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyYLXKGSAHNMGNLM-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.36
Rot. Bonds1

About 2-methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid

2-methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid (PubChem CID 12827402) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid.

Molecular Properties

Compound Name2-methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid
PubChem CID12827402
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid
SMILESCN1CCCC2(c3ccccc3)CCC1C2.O=C(O)C(=O)O
InChIInChI=1S/C15H21N.C2H2O4/c1-16-11-5-9-15(10-8-14(16)12-15)13-6-3-2-4-7-13;3-1(4)2(5)6/h2-4,6-7,14H,5,8-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyYLXKGSAHNMGNLM-UHFFFAOYSA-N
XLogP2.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Azabicyclo(3.2.1)octane, 1-phenyl-6-(2-propenyl)-, (+-)-, ethanedioate
CID 3045745
6-Azabicyclo(3.2.1)octane, 1-phenyl-6-(2-phenylethyl)-, (+-)-, ethanedioate
CID 3045747
1,6-Methano-2-benzazocine, 1,2,3,4,5,6-hexahydro-2-propyl-, oxalate
CID 3059557
1,6-Methano-2-benzazocine, 1,2,3,4,5,6-hexahydro-2-(3-methyl-2-butenyl)-, oxalate
CID 3059577
1,6-Methano-2-benzazocine, 1,2,3,4,5,6-hexahydro-2-allyl-, oxalate
CID 3059578
Spiro(5H-dibenzo(a,d)cycloheptene-5,1'-cyclopentan)-3'-amine, N,N-dimethyl-, ethanedioate (1:1)
CID 3039888
6-(Cyclopropylmethyl)-1-phenyl-6-azabicyclo[3.2.1]octane;oxalic acid
CID 3045873
Oxalic acid;6-phenyl-2-azabicyclo[4.2.1]nonane
CID 12827407
Oxalic acid;6-phenyl-2-propyl-2-azabicyclo[4.2.1]nonane
CID 12827412
Oxalic acid;6-phenyl-2-prop-2-enyl-2-azabicyclo[4.2.1]nonane
CID 12827414
2-(3-Methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid
CID 12827416
3-Methyl-1,2,3,4,5,6-hexahydro-1,6-methano-3-benzazocinium
CID 3036075

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid?
The IUPAC name of 2-methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid (CID 12827402) is 2-methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid.
What is the SMILES notation for 2-methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid?
The canonical SMILES for 2-methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid is CN1CCCC2(c3ccccc3)CCC1C2.O=C(O)C(=O)O.
What is the InChIKey of 2-methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid?
The InChIKey is YLXKGSAHNMGNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N.C2H2O4/c1-16-11-5-9-15(10-8-14(16)12-15)13-6-3-2-4-7-13;3-1(4)2(5)6/h2-4,6-7,14H,5,8-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid?
2-methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid has a molecular weight of 305.37 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid is sourced from PubChem (CID 12827402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).