8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;oxalic acid

C18H23NO7 — CID 46905331

IUPAC8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;oxalic acid
SMILESO=C(O)C(=O)O.O=C(OC1CC2CCC(C1)N2)C(CO)c1ccccc1
InChIInChI=1S/C16H21NO3.C2H2O4/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12;3-1(4)2(5)6/h1-5,12-15,17-18H,6-10H2;(H,3,4)(H,5,6)
InChIKeyGLBFMUAKDXGKCC-UHFFFAOYSA-N
MW365.38 g/mol
LogP0.74
Rot. Bonds4

About 8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;oxalic acid

8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;oxalic acid (PubChem CID 46905331) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;oxalic acid.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;oxalic acid
PubChem CID46905331
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Name8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;oxalic acid
SMILESO=C(O)C(=O)O.O=C(OC1CC2CCC(C1)N2)C(CO)c1ccccc1
InChIInChI=1S/C16H21NO3.C2H2O4/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12;3-1(4)2(5)6/h1-5,12-15,17-18H,6-10H2;(H,3,4)(H,5,6)
InChIKeyGLBFMUAKDXGKCC-UHFFFAOYSA-N
XLogP0.74
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;oxalic acid?
The IUPAC name of 8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;oxalic acid (CID 46905331) is 8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;oxalic acid.
What is the SMILES notation for 8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;oxalic acid?
The canonical SMILES for 8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;oxalic acid is O=C(O)C(=O)O.O=C(OC1CC2CCC(C1)N2)C(CO)c1ccccc1.
What is the InChIKey of 8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;oxalic acid?
The InChIKey is GLBFMUAKDXGKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3.C2H2O4/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12;3-1(4)2(5)6/h1-5,12-15,17-18H,6-10H2;(H,3,4)(H,5,6).
What are the key properties of 8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;oxalic acid?
8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;oxalic acid has a molecular weight of 365.38 g/mol, XLogP of 0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate;oxalic acid is sourced from PubChem (CID 46905331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).