oxalic acid;1-phenyl-6-(2-phenylethyl)-6-azabicyclo[3.2.1]octane

C23H27NO4 — CID 3045747

IUPACoxalic acid;1-phenyl-6-(2-phenylethyl)-6-azabicyclo[3.2.1]octane
SMILESO=C(O)C(=O)O.c1ccc(CCN2CC3(c4ccccc4)CCCC2C3)cc1
InChIInChI=1S/C21H25N.C2H2O4/c1-3-8-18(9-4-1)13-15-22-17-21(14-7-12-20(22)16-21)19-10-5-2-6-11-19;3-1(4)2(5)6/h1-6,8-11,20H,7,12-17H2;(H,3,4)(H,5,6)
InChIKeyPYYOMBMWKCSALI-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.58
Rot. Bonds4

About oxalic acid;1-phenyl-6-(2-phenylethyl)-6-azabicyclo[3.2.1]octane

oxalic acid;1-phenyl-6-(2-phenylethyl)-6-azabicyclo[3.2.1]octane (PubChem CID 3045747) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is oxalic acid;1-phenyl-6-(2-phenylethyl)-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Nameoxalic acid;1-phenyl-6-(2-phenylethyl)-6-azabicyclo[3.2.1]octane
PubChem CID3045747
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Nameoxalic acid;1-phenyl-6-(2-phenylethyl)-6-azabicyclo[3.2.1]octane
SMILESO=C(O)C(=O)O.c1ccc(CCN2CC3(c4ccccc4)CCCC2C3)cc1
InChIInChI=1S/C21H25N.C2H2O4/c1-3-8-18(9-4-1)13-15-22-17-21(14-7-12-20(22)16-21)19-10-5-2-6-11-19;3-1(4)2(5)6/h1-6,8-11,20H,7,12-17H2;(H,3,4)(H,5,6)
InChIKeyPYYOMBMWKCSALI-UHFFFAOYSA-N
XLogP3.58
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.58
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

Oxalic acid;1-(4-phenylcyclohexyl)-4-pyrrolidin-1-ylpiperidine
CID 2911895
6-Azabicyclo(3.2.1)octane, 1-phenyl-6-(2-propenyl)-, (+-)-, ethanedioate
CID 3045745
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
2-(2-Ethyl-3,3-diphenylpyrrolidin-1-yl)acetic acid
CID 9819583
17-Methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid
CID 12533751
oxalic acid;8-phenyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 19044848
2-(2-Ethyl-5-methyl-3,3-diphenylpyrrolidin-1-yl)acetic acid
CID 20507378

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-phenyl-6-(2-phenylethyl)-6-azabicyclo[3.2.1]octane?
The IUPAC name of oxalic acid;1-phenyl-6-(2-phenylethyl)-6-azabicyclo[3.2.1]octane (CID 3045747) is oxalic acid;1-phenyl-6-(2-phenylethyl)-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for oxalic acid;1-phenyl-6-(2-phenylethyl)-6-azabicyclo[3.2.1]octane?
The canonical SMILES for oxalic acid;1-phenyl-6-(2-phenylethyl)-6-azabicyclo[3.2.1]octane is O=C(O)C(=O)O.c1ccc(CCN2CC3(c4ccccc4)CCCC2C3)cc1.
What is the InChIKey of oxalic acid;1-phenyl-6-(2-phenylethyl)-6-azabicyclo[3.2.1]octane?
The InChIKey is PYYOMBMWKCSALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N.C2H2O4/c1-3-8-18(9-4-1)13-15-22-17-21(14-7-12-20(22)16-21)19-10-5-2-6-11-19;3-1(4)2(5)6/h1-6,8-11,20H,7,12-17H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-phenyl-6-(2-phenylethyl)-6-azabicyclo[3.2.1]octane?
oxalic acid;1-phenyl-6-(2-phenylethyl)-6-azabicyclo[3.2.1]octane has a molecular weight of 381.47 g/mol, XLogP of 3.58, 4 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-(2-phenylethyl)-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 3045747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).