1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one;oxalic acid

C10H15NO6 — CID 2755173

IUPAC1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one;oxalic acid
SMILESNCC12CCC(CC(=O)C1)O2.O=C(O)C(=O)O
InChIInChI=1S/C8H13NO2.C2H2O4/c9-5-8-2-1-7(11-8)3-6(10)4-8;3-1(4)2(5)6/h7H,1-5,9H2;(H,3,4)(H,5,6)
InChIKeyGUCBTVZSIMZKEA-UHFFFAOYSA-N
MW245.23 g/mol
LogP-0.62
Rot. Bonds1

About 1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one;oxalic acid

1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one;oxalic acid (PubChem CID 2755173) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is 1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one;oxalic acid.

Molecular Properties

Compound Name1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one;oxalic acid
PubChem CID2755173
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Name1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one;oxalic acid
SMILESNCC12CCC(CC(=O)C1)O2.O=C(O)C(=O)O
InChIInChI=1S/C8H13NO2.C2H2O4/c9-5-8-2-1-7(11-8)3-6(10)4-8;3-1(4)2(5)6/h7H,1-5,9H2;(H,3,4)(H,5,6)
InChIKeyGUCBTVZSIMZKEA-UHFFFAOYSA-N
XLogP-0.62
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-0.62
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 1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one;oxalic acid?
The IUPAC name of 1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one;oxalic acid (CID 2755173) is 1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one;oxalic acid.
What is the SMILES notation for 1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one;oxalic acid?
The canonical SMILES for 1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one;oxalic acid is NCC12CCC(CC(=O)C1)O2.O=C(O)C(=O)O.
What is the InChIKey of 1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one;oxalic acid?
The InChIKey is GUCBTVZSIMZKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.C2H2O4/c9-5-8-2-1-7(11-8)3-6(10)4-8;3-1(4)2(5)6/h7H,1-5,9H2;(H,3,4)(H,5,6).
What are the key properties of 1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one;oxalic acid?
1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one;oxalic acid has a molecular weight of 245.23 g/mol, XLogP of -0.62, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one;oxalic acid is sourced from PubChem (CID 2755173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).