ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

C13H13ClFNO3 — CID 94075857

IUPACethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C13H13ClFNO3/c1-2-19-13(18)8-5-12(17)16(7-8)9-3-4-11(15)10(14)6-9/h3-4,6,8H,2,5,7H2,1H3/t8-/m1/s1
InChIKeyXERFWFIPFJHLSK-MRVPVSSYSA-N
MW285.70 g/mol
LogP2.40
Rot. Bonds3

About ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 94075857) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID94075857
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Nameethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C13H13ClFNO3/c1-2-19-13(18)8-5-12(17)16(7-8)9-3-4-11(15)10(14)6-9/h3-4,6,8H,2,5,7H2,1H3/t8-/m1/s1
InChIKeyXERFWFIPFJHLSK-MRVPVSSYSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
1-(3-chloro-4-fluorophenyl)-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 3236644
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873905
ethyl 1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873791
ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075742
ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50879603
ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075793
(3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide
CID 125126376
ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075693
ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879670
ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874002

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 94075857) is ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XERFWFIPFJHLSK-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-2-19-13(18)8-5-12(17)16(7-8)9-3-4-11(15)10(14)6-9/h3-4,6,8H,2,5,7H2,1H3/t8-/m1/s1.
What are the key properties of ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 285.70 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94075857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).