oxalic acid;bis((3S,4R)-4-phenylpyrrolidin-3-ol)

C22H28N2O6 — CID 86811208

IUPACoxalic acid;bis((3S,4R)-4-phenylpyrrolidin-3-ol)
SMILESO=C(O)C(=O)O.O[C@@H]1CNC[C@H]1c1ccccc1.O[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/2C10H13NO.C2H2O4/c2*12-10-7-11-6-9(10)8-4-2-1-3-5-8;3-1(4)2(5)6/h2*1-5,9-12H,6-7H2;(H,3,4)(H,5,6)/t2*9-,10+;/m00./s1
InChIKeyNOUNDKZSXRRIAB-JBWFWECBSA-N
MW416.47 g/mol
LogP0.62
Rot. Bonds2

About oxalic acid;bis((3S,4R)-4-phenylpyrrolidin-3-ol)

oxalic acid;bis((3S,4R)-4-phenylpyrrolidin-3-ol) (PubChem CID 86811208) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is oxalic acid;bis((3S,4R)-4-phenylpyrrolidin-3-ol).

Molecular Properties

Compound Nameoxalic acid;bis((3S,4R)-4-phenylpyrrolidin-3-ol)
PubChem CID86811208
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Nameoxalic acid;bis((3S,4R)-4-phenylpyrrolidin-3-ol)
SMILESO=C(O)C(=O)O.O[C@@H]1CNC[C@H]1c1ccccc1.O[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/2C10H13NO.C2H2O4/c2*12-10-7-11-6-9(10)8-4-2-1-3-5-8;3-1(4)2(5)6/h2*1-5,9-12H,6-7H2;(H,3,4)(H,5,6)/t2*9-,10+;/m00./s1
InChIKeyNOUNDKZSXRRIAB-JBWFWECBSA-N
XLogP0.62
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 50.62
H-Bond Donors ≤ 56
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 oxalic acid;bis((3S,4R)-4-phenylpyrrolidin-3-ol)?
The IUPAC name of oxalic acid;bis((3S,4R)-4-phenylpyrrolidin-3-ol) (CID 86811208) is oxalic acid;bis((3S,4R)-4-phenylpyrrolidin-3-ol).
What is the SMILES notation for oxalic acid;bis((3S,4R)-4-phenylpyrrolidin-3-ol)?
The canonical SMILES for oxalic acid;bis((3S,4R)-4-phenylpyrrolidin-3-ol) is O=C(O)C(=O)O.O[C@@H]1CNC[C@H]1c1ccccc1.O[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of oxalic acid;bis((3S,4R)-4-phenylpyrrolidin-3-ol)?
The InChIKey is NOUNDKZSXRRIAB-JBWFWECBSA-N. The full InChI is InChI=1S/2C10H13NO.C2H2O4/c2*12-10-7-11-6-9(10)8-4-2-1-3-5-8;3-1(4)2(5)6/h2*1-5,9-12H,6-7H2;(H,3,4)(H,5,6)/t2*9-,10+;/m00./s1.
What are the key properties of oxalic acid;bis((3S,4R)-4-phenylpyrrolidin-3-ol)?
oxalic acid;bis((3S,4R)-4-phenylpyrrolidin-3-ol) has a molecular weight of 416.47 g/mol, XLogP of 0.62, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;bis((3S,4R)-4-phenylpyrrolidin-3-ol) is sourced from PubChem (CID 86811208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).