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

C14H20N2O5 — CID 46877828

IUPAC3-methyl-5-[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;oxalic acid
SMILESCc1cc(C2CC[C@H]3CCC2N3C)on1.O=C(O)C(=O)O
InChIInChI=1S/C12H18N2O.C2H2O4/c1-8-7-12(15-13-8)10-5-3-9-4-6-11(10)14(9)2;3-1(4)2(5)6/h7,9-11H,3-6H2,1-2H3;(H,3,4)(H,5,6)/t9-,10?,11?;/m0./s1
InChIKeyHPFKQYDKDHFAMG-IGUXDCQPSA-N
MW296.32 g/mol
LogP1.48
Rot. Bonds1

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

3-methyl-5-[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;oxalic acid (PubChem CID 46877828) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-methyl-5-[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;oxalic acid.

Molecular Properties

Compound Name3-methyl-5-[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;oxalic acid
PubChem CID46877828
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name3-methyl-5-[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;oxalic acid
SMILESCc1cc(C2CC[C@H]3CCC2N3C)on1.O=C(O)C(=O)O
InChIInChI=1S/C12H18N2O.C2H2O4/c1-8-7-12(15-13-8)10-5-3-9-4-6-11(10)14(9)2;3-1(4)2(5)6/h7,9-11H,3-6H2,1-2H3;(H,3,4)(H,5,6)/t9-,10?,11?;/m0./s1
InChIKeyHPFKQYDKDHFAMG-IGUXDCQPSA-N
XLogP1.48
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
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 3-methyl-5-[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;oxalic acid?
The IUPAC name of 3-methyl-5-[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;oxalic acid (CID 46877828) is 3-methyl-5-[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;oxalic acid.
What is the SMILES notation for 3-methyl-5-[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;oxalic acid?
The canonical SMILES for 3-methyl-5-[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;oxalic acid is Cc1cc(C2CC[C@H]3CCC2N3C)on1.O=C(O)C(=O)O.
What is the InChIKey of 3-methyl-5-[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;oxalic acid?
The InChIKey is HPFKQYDKDHFAMG-IGUXDCQPSA-N. The full InChI is InChI=1S/C12H18N2O.C2H2O4/c1-8-7-12(15-13-8)10-5-3-9-4-6-11(10)14(9)2;3-1(4)2(5)6/h7,9-11H,3-6H2,1-2H3;(H,3,4)(H,5,6)/t9-,10?,11?;/m0./s1.
What are the key properties of 3-methyl-5-[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;oxalic acid?
3-methyl-5-[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;oxalic acid has a molecular weight of 296.32 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;oxalic acid is sourced from PubChem (CID 46877828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).