ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate

C20H21NO3 — CID 101118480

IUPACethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21NO3/c1-2-24-20(23)18-17(22)14-21(13-15-9-5-3-6-10-15)19(18)16-11-7-4-8-12-16/h3-12,18-19H,2,13-14H2,1H3/t18-,19+/m0/s1
InChIKeyCVELMVCWCVLKTB-RBUKOAKNSA-N
MW323.39 g/mol
LogP2.99
Rot. Bonds5

About ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate

ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate (PubChem CID 101118480) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
PubChem CID101118480
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nameethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21NO3/c1-2-24-20(23)18-17(22)14-21(13-15-9-5-3-6-10-15)19(18)16-11-7-4-8-12-16/h3-12,18-19H,2,13-14H2,1H3/t18-,19+/m0/s1
InChIKeyCVELMVCWCVLKTB-RBUKOAKNSA-N
XLogP2.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate
CID 132532994
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
ethyl (4S,5S)-1-benzyl-2-methyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 70999194
3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 122222549
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate
CID 15314819
ethyl 1-benzyl-2-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 102275849
ethyl (4S,5R)-2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 7354462
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 14470232

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate (CID 101118480) is ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate is CCOC(=O)[C@H]1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate?
The InChIKey is CVELMVCWCVLKTB-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-24-20(23)18-17(22)14-21(13-15-9-5-3-6-10-15)19(18)16-11-7-4-8-12-16/h3-12,18-19H,2,13-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate?
ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 101118480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).