ethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate

C21H21ClFNO3 — CID 135031177

IUPACethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)[C@@](C(=O)N1CCCC1)(c1ccc(F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C21H21ClFNO3/c1-2-27-20(26)21(15-8-10-18(23)11-9-15,16-6-5-7-17(22)14-16)19(25)24-12-3-4-13-24/h5-11,14H,2-4,12-13H2,1H3/t21-/m0/s1
InChIKeyYGCZYRSPECFYFL-NRFANRHFSA-N
MW389.85 g/mol
LogP3.95
Rot. Bonds5

About ethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate

ethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate (PubChem CID 135031177) has the molecular formula C21H21ClFNO3 and a molecular weight of 389.85 g/mol. Its IUPAC name is ethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate
PubChem CID135031177
Molecular FormulaC21H21ClFNO3
Molecular Weight389.85 g/mol
Exact Mass389.12
IUPAC Nameethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)[C@@](C(=O)N1CCCC1)(c1ccc(F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C21H21ClFNO3/c1-2-27-20(26)21(15-8-10-18(23)11-9-15,16-6-5-7-17(22)14-16)19(25)24-12-3-4-13-24/h5-11,14H,2-4,12-13H2,1H3/t21-/m0/s1
InChIKeyYGCZYRSPECFYFL-NRFANRHFSA-N
XLogP3.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 53.95
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

Methyl 1-[2-(3,5-dichlorophenyl)propan-2-yl]-4-methyl-2-oxo-3-phenylpyrrole-3-carboxylate
CID 76312354
(3S*,4R*)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70721119
Methyl 1-[2-(3,5-dichlorophenyl)propan-2-yl]-4-methylidene-2-oxo-3-phenylpyrrolidine-3-carboxylate
CID 76308660
Methyl 1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-(2-fluorophenyl)-4-methyl-2-oxopyrrole-3-carboxylate
CID 76315890
Methyl 1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-(2-fluorophenyl)-4-methylidene-2-oxopyrrolidine-3-carboxylate
CID 76334047
methyl (2R,3S)-3-[(E)-2-(3-chlorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
CID 164682699
Ethyl 1-[2-(3,5-dichlorophenyl)propan-2-yl]-4-methyl-2-oxo-3-phenylpyrrole-3-carboxylate
CID 76312355
Methyl 1-[2-(3-chlorophenyl)propan-2-yl]-4-methyl-2-oxo-3-phenylpyrrole-3-carboxylate
CID 76326783
Methyl 1-[2-(3,5-dichlorophenyl)propan-2-yl]-4-(difluoromethyl)-2-oxo-3-phenylpyrrole-3-carboxylate
CID 76330461
Ethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 118144214
2-methylpropoxycarbonyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate
CID 118259521
(3S,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(ethoxymethyl)-3-methylpyrrolidin-2-one
CID 118259527

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate?
The IUPAC name of ethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate (CID 135031177) is ethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for ethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate?
The canonical SMILES for ethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate is CCOC(=O)[C@@](C(=O)N1CCCC1)(c1ccc(F)cc1)c1cccc(Cl)c1.
What is the InChIKey of ethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate?
The InChIKey is YGCZYRSPECFYFL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21ClFNO3/c1-2-27-20(26)21(15-8-10-18(23)11-9-15,16-6-5-7-17(22)14-16)19(25)24-12-3-4-13-24/h5-11,14H,2-4,12-13H2,1H3/t21-/m0/s1.
What are the key properties of ethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate?
ethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate has a molecular weight of 389.85 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 135031177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).