diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate

C22H25NO4 — CID 70676422

IUPACdiethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@@H](c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H25NO4/c1-3-26-20(24)22(21(25)27-4-2)18(16-11-7-5-8-12-16)15-19(23-22)17-13-9-6-10-14-17/h5-14,18-19,23H,3-4,15H2,1-2H3/t18-,19+/m0/s1
InChIKeyLNHMPWXOMMTJQF-RBUKOAKNSA-N
MW367.45 g/mol
LogP3.37
Rot. Bonds6

About diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate

diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate (PubChem CID 70676422) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
PubChem CID70676422
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namediethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@@H](c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H25NO4/c1-3-26-20(24)22(21(25)27-4-2)18(16-11-7-5-8-12-16)15-19(23-22)17-13-9-6-10-14-17/h5-14,18-19,23H,3-4,15H2,1-2H3/t18-,19+/m0/s1
InChIKeyLNHMPWXOMMTJQF-RBUKOAKNSA-N
XLogP3.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate
CID 132596185
diethyl (3S,5S)-3-(4-chlorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate
CID 132596186
(2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid
CID 760167
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
CID 658963
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate
CID 11674165
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
cis-ethyl (1R,2R)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557722
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686

Frequently Asked Questions

What is the IUPAC name of diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate (CID 70676422) is diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@@H](c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate?
The InChIKey is LNHMPWXOMMTJQF-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H25NO4/c1-3-26-20(24)22(21(25)27-4-2)18(16-11-7-5-8-12-16)15-19(23-22)17-13-9-6-10-14-17/h5-14,18-19,23H,3-4,15H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate?
diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 70676422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).