diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate

C18H23NO6 — CID 658963

IUPACdiethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)CC(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
InChIKeyQNERVFMVXCWNMB-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.21
Rot. Bonds5

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

diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate (PubChem CID 658963) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
PubChem CID658963
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namediethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)CC(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
InChIKeyQNERVFMVXCWNMB-UHFFFAOYSA-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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Related Compounds

diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 10019591
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 70676422
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate
CID 11439382
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate
CID 132510841
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate
CID 101169334
triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12009005
(2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid
CID 760167
cis-ethyl (1R,2R)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557722

Frequently Asked Questions

What is the IUPAC name of diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate (CID 658963) is diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccccc2)CC(O)N1C(C)=O.
What is the InChIKey of diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate?
The InChIKey is QNERVFMVXCWNMB-UHFFFAOYSA-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.
What are the key properties of diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate?
diethyl 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 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 658963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).