ethyl 3-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-2-carboxylate

C13H13ClFNO3 — CID 105360365

IUPACethyl 3-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)CC1c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H13ClFNO3/c1-2-19-13(18)12-10(6-11(17)16-12)7-3-8(14)5-9(15)4-7/h3-5,10,12H,2,6H2,1H3,(H,16,17)
InChIKeyNIZONJLAALHMBH-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.01
Rot. Bonds3

About ethyl 3-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-2-carboxylate

ethyl 3-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 105360365) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is ethyl 3-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID105360365
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Nameethyl 3-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)CC1c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H13ClFNO3/c1-2-19-13(18)12-10(6-11(17)16-12)7-3-8(14)5-9(15)4-7/h3-5,10,12H,2,6H2,1H3,(H,16,17)
InChIKeyNIZONJLAALHMBH-UHFFFAOYSA-N
XLogP2.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(3-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 105360299
ethyl 3-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 78120546
ethyl 3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylate
CID 105360333
ethyl 3-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate
CID 105360187
4-(3-chloro-5-fluorophenyl)-5-(2-methylpropyl)pyrrolidin-2-one
CID 114455007
ethyl 3-[3-(methoxymethyl)phenyl]-5-oxopyrrolidine-2-carboxylate
CID 105360312
diethyl 5-oxopyrrolidine-2,3-dicarboxylate
CID 45272996
ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 139293918
ethyl 3-naphthalen-1-yl-5-oxopyrrolidine-2-carboxylate
CID 105360130
4-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)piperidine-2,6-dione
CID 114455061
ethyl 3-(2-methyl-1-benzofuran-3-yl)-5-oxopyrrolidine-2-carboxylate
CID 105360281
4-(3-chloro-5-fluorophenyl)-3-propan-2-ylpiperidine-2,6-dione
CID 114455063

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-2-carboxylate (CID 105360365) is ethyl 3-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-2-carboxylate is CCOC(=O)C1NC(=O)CC1c1cc(F)cc(Cl)c1.
What is the InChIKey of ethyl 3-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is NIZONJLAALHMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-2-19-13(18)12-10(6-11(17)16-12)7-3-8(14)5-9(15)4-7/h3-5,10,12H,2,6H2,1H3,(H,16,17).
What are the key properties of ethyl 3-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
ethyl 3-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 285.70 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 105360365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).