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

C16H21NO4 — CID 12827407

IUPACoxalic acid;6-phenyl-2-azabicyclo[4.2.1]nonane
SMILESO=C(O)C(=O)O.c1ccc(C23CCCNC(CC2)C3)cc1
InChIInChI=1S/C14H19N.C2H2O4/c1-2-5-12(6-3-1)14-8-4-10-15-13(11-14)7-9-14;3-1(4)2(5)6/h1-3,5-6,13,15H,4,7-11H2;(H,3,4)(H,5,6)
InChIKeyIKJLJQCXCPDQTR-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.02
Rot. Bonds1

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

oxalic acid;6-phenyl-2-azabicyclo[4.2.1]nonane (PubChem CID 12827407) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is oxalic acid;6-phenyl-2-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Nameoxalic acid;6-phenyl-2-azabicyclo[4.2.1]nonane
PubChem CID12827407
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameoxalic acid;6-phenyl-2-azabicyclo[4.2.1]nonane
SMILESO=C(O)C(=O)O.c1ccc(C23CCCNC(CC2)C3)cc1
InChIInChI=1S/C14H19N.C2H2O4/c1-2-5-12(6-3-1)14-8-4-10-15-13(11-14)7-9-14;3-1(4)2(5)6/h1-3,5-6,13,15H,4,7-11H2;(H,3,4)(H,5,6)
InChIKeyIKJLJQCXCPDQTR-UHFFFAOYSA-N
XLogP2.02
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;N-(2-phenylethyl)cycloheptanamine
CID 16248606
1,6-Methano-2-benzazocine, 1,2,3,4,5,6-hexahydro-, oxalate
CID 3059574
2-Methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid
CID 12827402
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
Oxalic acid;3-phenylcyclopentan-1-amine
CID 174215103
oxalic acid;N-(3-phenylpropyl)cyclohexanamine
CID 289900
oxalic acid;N-(2-phenylethyl)cyclopentanamine
CID 16248594
4-(2-methylbutan-2-yl)-N-(2-phenylethyl)cyclohexan-1-amine;oxalic acid
CID 16248652
Oxalic acid;2-phenylazepane
CID 16495347
2-(4-Tert-butylbenzyl)pyrrolidine oxalate
CID 16495543

Frequently Asked Questions

What is the IUPAC name of oxalic acid;6-phenyl-2-azabicyclo[4.2.1]nonane?
The IUPAC name of oxalic acid;6-phenyl-2-azabicyclo[4.2.1]nonane (CID 12827407) is oxalic acid;6-phenyl-2-azabicyclo[4.2.1]nonane.
What is the SMILES notation for oxalic acid;6-phenyl-2-azabicyclo[4.2.1]nonane?
The canonical SMILES for oxalic acid;6-phenyl-2-azabicyclo[4.2.1]nonane is O=C(O)C(=O)O.c1ccc(C23CCCNC(CC2)C3)cc1.
What is the InChIKey of oxalic acid;6-phenyl-2-azabicyclo[4.2.1]nonane?
The InChIKey is IKJLJQCXCPDQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N.C2H2O4/c1-2-5-12(6-3-1)14-8-4-10-15-13(11-14)7-9-14;3-1(4)2(5)6/h1-3,5-6,13,15H,4,7-11H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;6-phenyl-2-azabicyclo[4.2.1]nonane?
oxalic acid;6-phenyl-2-azabicyclo[4.2.1]nonane has a molecular weight of 291.35 g/mol, XLogP of 2.02, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;6-phenyl-2-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 12827407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).