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

C19H25NO4 — CID 3045873

IUPAC6-(cyclopropylmethyl)-1-phenyl-6-azabicyclo[3.2.1]octane;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(C23CCCC(C2)N(CC2CC2)C3)cc1
InChIInChI=1S/C17H23N.C2H2O4/c1-2-5-15(6-3-1)17-10-4-7-16(11-17)18(13-17)12-14-8-9-14;3-1(4)2(5)6/h1-3,5-6,14,16H,4,7-13H2;(H,3,4)(H,5,6)
InChIKeyNJHOPMOLNMGITK-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.75
Rot. Bonds3

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

6-(cyclopropylmethyl)-1-phenyl-6-azabicyclo[3.2.1]octane;oxalic acid (PubChem CID 3045873) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 6-(cyclopropylmethyl)-1-phenyl-6-azabicyclo[3.2.1]octane;oxalic acid.

Molecular Properties

Compound Name6-(cyclopropylmethyl)-1-phenyl-6-azabicyclo[3.2.1]octane;oxalic acid
PubChem CID3045873
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name6-(cyclopropylmethyl)-1-phenyl-6-azabicyclo[3.2.1]octane;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(C23CCCC(C2)N(CC2CC2)C3)cc1
InChIInChI=1S/C17H23N.C2H2O4/c1-2-5-15(6-3-1)17-10-4-7-16(11-17)18(13-17)12-14-8-9-14;3-1(4)2(5)6/h1-3,5-6,14,16H,4,7-13H2;(H,3,4)(H,5,6)
InChIKeyNJHOPMOLNMGITK-UHFFFAOYSA-N
XLogP2.75
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.75
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
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
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
2-Cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile;oxalic acid
CID 162334279
1-(1-(4-Phenylcyclohexyl)piperidin-4-yl)azepane oxalate
CID 2913846

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethyl)-1-phenyl-6-azabicyclo[3.2.1]octane;oxalic acid?
The IUPAC name of 6-(cyclopropylmethyl)-1-phenyl-6-azabicyclo[3.2.1]octane;oxalic acid (CID 3045873) is 6-(cyclopropylmethyl)-1-phenyl-6-azabicyclo[3.2.1]octane;oxalic acid.
What is the SMILES notation for 6-(cyclopropylmethyl)-1-phenyl-6-azabicyclo[3.2.1]octane;oxalic acid?
The canonical SMILES for 6-(cyclopropylmethyl)-1-phenyl-6-azabicyclo[3.2.1]octane;oxalic acid is O=C(O)C(=O)O.c1ccc(C23CCCC(C2)N(CC2CC2)C3)cc1.
What is the InChIKey of 6-(cyclopropylmethyl)-1-phenyl-6-azabicyclo[3.2.1]octane;oxalic acid?
The InChIKey is NJHOPMOLNMGITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N.C2H2O4/c1-2-5-15(6-3-1)17-10-4-7-16(11-17)18(13-17)12-14-8-9-14;3-1(4)2(5)6/h1-3,5-6,14,16H,4,7-13H2;(H,3,4)(H,5,6).
What are the key properties of 6-(cyclopropylmethyl)-1-phenyl-6-azabicyclo[3.2.1]octane;oxalic acid?
6-(cyclopropylmethyl)-1-phenyl-6-azabicyclo[3.2.1]octane;oxalic acid has a molecular weight of 331.41 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethyl)-1-phenyl-6-azabicyclo[3.2.1]octane;oxalic acid is sourced from PubChem (CID 3045873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).