2,3-dihydroxybutanedioic acid;(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate

C22H31NO9 — CID 46905339

IUPAC2,3-dihydroxybutanedioic acid;(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
SMILESCCN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C18H25NO3.C4H6O6/c1-2-19-14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;5-1(3(7)8)2(6)4(9)10/h3-7,14-17,20H,2,8-12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyJIZQIJLCYZGFSE-UHFFFAOYSA-N
MW453.49 g/mol
LogP0.20
Rot. Bonds8

About 2,3-dihydroxybutanedioic acid;(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate

2,3-dihydroxybutanedioic acid;(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate (PubChem CID 46905339) has the molecular formula C22H31NO9 and a molecular weight of 453.49 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
PubChem CID46905339
Molecular FormulaC22H31NO9
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name2,3-dihydroxybutanedioic acid;(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
SMILESCCN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C18H25NO3.C4H6O6/c1-2-19-14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;5-1(3(7)8)2(6)4(9)10/h3-7,14-17,20H,2,8-12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyJIZQIJLCYZGFSE-UHFFFAOYSA-N
XLogP0.20
TPSA164.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2,3-dihydroxybutanedioic acid;(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate?
The IUPAC name of 2,3-dihydroxybutanedioic acid;(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate (CID 46905339) is 2,3-dihydroxybutanedioic acid;(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate is CCN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate?
The InChIKey is JIZQIJLCYZGFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3.C4H6O6/c1-2-19-14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;5-1(3(7)8)2(6)4(9)10/h3-7,14-17,20H,2,8-12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate?
2,3-dihydroxybutanedioic acid;(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate has a molecular weight of 453.49 g/mol, XLogP of 0.20, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 46905339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).