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

C20H21NO3 — CID 102503671

IUPACethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(c2ccccc2C)C[C@@H]1c1ccccc1
InChIInChI=1S/C20H21NO3/c1-3-24-20(23)18-16(15-10-5-4-6-11-15)13-21(19(18)22)17-12-8-7-9-14(17)2/h4-12,16,18H,3,13H2,1-2H3/t16-,18-/m1/s1
InChIKeyBXIXSSHYJSMOTI-SJLPKXTDSA-N
MW323.39 g/mol
LogP3.30
Rot. Bonds4

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

ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate (PubChem CID 102503671) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
PubChem CID102503671
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nameethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(c2ccccc2C)C[C@@H]1c1ccccc1
InChIInChI=1S/C20H21NO3/c1-3-24-20(23)18-16(15-10-5-4-6-11-15)13-21(19(18)22)17-12-8-7-9-14(17)2/h4-12,16,18H,3,13H2,1-2H3/t16-,18-/m1/s1
InChIKeyBXIXSSHYJSMOTI-SJLPKXTDSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 1379104
ethyl 4-(4-fluorophenyl)-1-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 3732923
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009778
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl 2-(2-methylphenyl)-3-phenylcyclopropane-1-carboxylate
CID 77467095
ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate
CID 12794972
(3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124767257
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
ethyl 1-[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 17080683

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate (CID 102503671) is ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate is CCOC(=O)[C@H]1C(=O)N(c2ccccc2C)C[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The InChIKey is BXIXSSHYJSMOTI-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-24-20(23)18-16(15-10-5-4-6-11-15)13-21(19(18)22)17-12-8-7-9-14(17)2/h4-12,16,18H,3,13H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate?
ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 102503671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).