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

C19H27NO4 — CID 12827412

IUPACoxalic acid;6-phenyl-2-propyl-2-azabicyclo[4.2.1]nonane
SMILESCCCN1CCCC2(c3ccccc3)CCC1C2.O=C(O)C(=O)O
InChIInChI=1S/C17H25N.C2H2O4/c1-2-12-18-13-6-10-17(11-9-16(18)14-17)15-7-4-3-5-8-15;3-1(4)2(5)6/h3-5,7-8,16H,2,6,9-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyQHBHXGXJZQAGGF-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.14
Rot. Bonds3

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

oxalic acid;6-phenyl-2-propyl-2-azabicyclo[4.2.1]nonane (PubChem CID 12827412) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is oxalic acid;6-phenyl-2-propyl-2-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Nameoxalic acid;6-phenyl-2-propyl-2-azabicyclo[4.2.1]nonane
PubChem CID12827412
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nameoxalic acid;6-phenyl-2-propyl-2-azabicyclo[4.2.1]nonane
SMILESCCCN1CCCC2(c3ccccc3)CCC1C2.O=C(O)C(=O)O
InChIInChI=1S/C17H25N.C2H2O4/c1-2-12-18-13-6-10-17(11-9-16(18)14-17)15-7-4-3-5-8-15;3-1(4)2(5)6/h3-5,7-8,16H,2,6,9-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyQHBHXGXJZQAGGF-UHFFFAOYSA-N
XLogP3.14
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;6-phenyl-2-propyl-2-azabicyclo[4.2.1]nonane?
The IUPAC name of oxalic acid;6-phenyl-2-propyl-2-azabicyclo[4.2.1]nonane (CID 12827412) is oxalic acid;6-phenyl-2-propyl-2-azabicyclo[4.2.1]nonane.
What is the SMILES notation for oxalic acid;6-phenyl-2-propyl-2-azabicyclo[4.2.1]nonane?
The canonical SMILES for oxalic acid;6-phenyl-2-propyl-2-azabicyclo[4.2.1]nonane is CCCN1CCCC2(c3ccccc3)CCC1C2.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;6-phenyl-2-propyl-2-azabicyclo[4.2.1]nonane?
The InChIKey is QHBHXGXJZQAGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N.C2H2O4/c1-2-12-18-13-6-10-17(11-9-16(18)14-17)15-7-4-3-5-8-15;3-1(4)2(5)6/h3-5,7-8,16H,2,6,9-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;6-phenyl-2-propyl-2-azabicyclo[4.2.1]nonane?
oxalic acid;6-phenyl-2-propyl-2-azabicyclo[4.2.1]nonane has a molecular weight of 333.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;6-phenyl-2-propyl-2-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 12827412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).