oxalic acid;1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane

C18H23NO4 — CID 3045745

IUPACoxalic acid;1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane
SMILESC=CCN1CC2(c3ccccc3)CCCC1C2.O=C(O)C(=O)O
InChIInChI=1S/C16H21N.C2H2O4/c1-2-11-17-13-16(10-6-9-15(17)12-16)14-7-4-3-5-8-14;3-1(4)2(5)6/h2-5,7-8,15H,1,6,9-13H2;(H,3,4)(H,5,6)
InChIKeySAGDGXPGYPOFSX-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.52
Rot. Bonds3

About oxalic acid;1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane

oxalic acid;1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane (PubChem CID 3045745) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is oxalic acid;1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Nameoxalic acid;1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane
PubChem CID3045745
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameoxalic acid;1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane
SMILESC=CCN1CC2(c3ccccc3)CCCC1C2.O=C(O)C(=O)O
InChIInChI=1S/C16H21N.C2H2O4/c1-2-11-17-13-16(10-6-9-15(17)12-16)14-7-4-3-5-8-14;3-1(4)2(5)6/h2-5,7-8,15H,1,6,9-13H2;(H,3,4)(H,5,6)
InChIKeySAGDGXPGYPOFSX-UHFFFAOYSA-N
XLogP2.52
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.52
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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Related Compounds

Oxalic acid;1-(4-phenylcyclohexyl)-4-pyrrolidin-1-ylpiperidine
CID 2911895
(2S)-1-methyl-2-phenylpyrrolidine;oxalic acid
CID 46905355
6-Azabicyclo(3.2.1)octane, 1-phenyl-6-(2-phenylethyl)-, (+-)-, ethanedioate
CID 3045747
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
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
1-Methyl-3-phenylpyrrolidine;oxalic acid
CID 46907274
3-Methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid
CID 46907275
17-Methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid
CID 12533751

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of oxalic acid;1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane (CID 3045745) is oxalic acid;1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for oxalic acid;1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for oxalic acid;1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane is C=CCN1CC2(c3ccccc3)CCCC1C2.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane?
The InChIKey is SAGDGXPGYPOFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N.C2H2O4/c1-2-11-17-13-16(10-6-9-15(17)12-16)14-7-4-3-5-8-14;3-1(4)2(5)6/h2-5,7-8,15H,1,6,9-13H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane?
oxalic acid;1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane has a molecular weight of 317.39 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-phenyl-6-prop-2-enyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 3045745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).