5-[(2R)-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;oxalic acid

C13H18N2O5 — CID 46905353

IUPAC5-[(2R)-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;oxalic acid
SMILESCc1cc([C@@H]2CCC3CCC2N3)on1.O=C(O)C(=O)O
InChIInChI=1S/C11H16N2O.C2H2O4/c1-7-6-11(14-13-7)9-4-2-8-3-5-10(9)12-8;3-1(4)2(5)6/h6,8-10,12H,2-5H2,1H3;(H,3,4)(H,5,6)/t8?,9-,10?;/m1./s1
InChIKeyMHDXBSKQQZTBTP-HNXHQNDXSA-N
MW282.30 g/mol
LogP1.14
Rot. Bonds1

About 5-[(2R)-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;oxalic acid

5-[(2R)-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;oxalic acid (PubChem CID 46905353) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-[(2R)-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;oxalic acid.

Molecular Properties

Compound Name5-[(2R)-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;oxalic acid
PubChem CID46905353
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name5-[(2R)-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;oxalic acid
SMILESCc1cc([C@@H]2CCC3CCC2N3)on1.O=C(O)C(=O)O
InChIInChI=1S/C11H16N2O.C2H2O4/c1-7-6-11(14-13-7)9-4-2-8-3-5-10(9)12-8;3-1(4)2(5)6/h6,8-10,12H,2-5H2,1H3;(H,3,4)(H,5,6)/t8?,9-,10?;/m1./s1
InChIKeyMHDXBSKQQZTBTP-HNXHQNDXSA-N
XLogP1.14
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-[(2R)-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;oxalic acid?
The IUPAC name of 5-[(2R)-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;oxalic acid (CID 46905353) is 5-[(2R)-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;oxalic acid.
What is the SMILES notation for 5-[(2R)-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;oxalic acid?
The canonical SMILES for 5-[(2R)-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;oxalic acid is Cc1cc([C@@H]2CCC3CCC2N3)on1.O=C(O)C(=O)O.
What is the InChIKey of 5-[(2R)-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;oxalic acid?
The InChIKey is MHDXBSKQQZTBTP-HNXHQNDXSA-N. The full InChI is InChI=1S/C11H16N2O.C2H2O4/c1-7-6-11(14-13-7)9-4-2-8-3-5-10(9)12-8;3-1(4)2(5)6/h6,8-10,12H,2-5H2,1H3;(H,3,4)(H,5,6)/t8?,9-,10?;/m1./s1.
What are the key properties of 5-[(2R)-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;oxalic acid?
5-[(2R)-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;oxalic acid has a molecular weight of 282.30 g/mol, XLogP of 1.14, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;oxalic acid is sourced from PubChem (CID 46905353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).