diethyl (3S,5S)-1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate

C18H23NO6 — CID 917042

IUPACdiethyl (3S,5S)-1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)C[C@H](O)N1C(C)=O
InChIInChI=1S/C18H23NO6/c1-4-24-16(22)18(17(23)25-5-2)14(13-9-7-6-8-10-13)11-15(21)19(18)12(3)20/h6-10,14-15,21H,4-5,11H2,1-3H3/t14-,15-/m0/s1
InChIKeyQNERVFMVXCWNMB-GJZGRUSLSA-N
MW349.38 g/mol
LogP1.21
Rot. Bonds5

About diethyl (3S,5S)-1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate

diethyl (3S,5S)-1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate (PubChem CID 917042) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is diethyl (3S,5S)-1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,5S)-1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
PubChem CID917042
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namediethyl (3S,5S)-1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)C[C@H](O)N1C(C)=O
InChIInChI=1S/C18H23NO6/c1-4-24-16(22)18(17(23)25-5-2)14(13-9-7-6-8-10-13)11-15(21)19(18)12(3)20/h6-10,14-15,21H,4-5,11H2,1-3H3/t14-,15-/m0/s1
InChIKeyQNERVFMVXCWNMB-GJZGRUSLSA-N
XLogP1.21
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3S,5S)-1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3S,5S)-1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate (CID 917042) is diethyl (3S,5S)-1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3S,5S)-1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3S,5S)-1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)C[C@H](O)N1C(C)=O.
What is the InChIKey of diethyl (3S,5S)-1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate?
The InChIKey is QNERVFMVXCWNMB-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H23NO6/c1-4-24-16(22)18(17(23)25-5-2)14(13-9-7-6-8-10-13)11-15(21)19(18)12(3)20/h6-10,14-15,21H,4-5,11H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of diethyl (3S,5S)-1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate?
diethyl (3S,5S)-1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate has a molecular weight of 349.38 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,5S)-1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 917042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).