2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C13H11ClF3NO3 — CID 71572693

IUPAC2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCC(F)(F)F)C1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C13H11ClF3NO3/c14-9-2-1-3-10(5-9)18-6-8(4-11(18)19)12(20)21-7-13(15,16)17/h1-3,5,8H,4,6-7H2
InChIKeyCXSSZFOXGNNWHH-UHFFFAOYSA-N
MW321.68 g/mol
LogP2.80
Rot. Bonds3

About 2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 71572693) has the molecular formula C13H11ClF3NO3 and a molecular weight of 321.68 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID71572693
Molecular FormulaC13H11ClF3NO3
Molecular Weight321.68 g/mol
Exact Mass321.04
IUPAC Name2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCC(F)(F)F)C1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C13H11ClF3NO3/c14-9-2-1-3-10(5-9)18-6-8(4-11(18)19)12(20)21-7-13(15,16)17/h1-3,5,8H,4,6-7H2
InChIKeyCXSSZFOXGNNWHH-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.68
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chlorophenyl) (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057050
ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075742
(2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057061
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126149746
[2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126132905
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857
(3-chlorophenyl)methyl (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952069
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112813
(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 9004872
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110826
(3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124529025
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112621

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 71572693) is 2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is O=C(OCC(F)(F)F)C1CC(=O)N(c2cccc(Cl)c2)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CXSSZFOXGNNWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO3/c14-9-2-1-3-10(5-9)18-6-8(4-11(18)19)12(20)21-7-13(15,16)17/h1-3,5,8H,4,6-7H2.
What are the key properties of 2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 321.68 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 71572693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).