[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C17H18F3N3O6 — CID 8945934

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)NC(=O)NCC(F)(F)F)CC1=O
InChIInChI=1S/C17H18F3N3O6/c1-28-12-5-3-2-4-11(12)23-7-10(6-14(23)25)15(26)29-8-13(24)22-16(27)21-9-17(18,19)20/h2-5,10H,6-9H2,1H3,(H2,21,22,24,27)/t10-/m0/s1
InChIKeyFGIBWCOWHLNWDH-JTQLQIEISA-N
MW417.34 g/mol
LogP0.98
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8945934) has the molecular formula C17H18F3N3O6 and a molecular weight of 417.34 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8945934
Molecular FormulaC17H18F3N3O6
Molecular Weight417.34 g/mol
Exact Mass417.11
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)NC(=O)NCC(F)(F)F)CC1=O
InChIInChI=1S/C17H18F3N3O6/c1-28-12-5-3-2-4-11(12)23-7-10(6-14(23)25)15(26)29-8-13(24)22-16(27)21-9-17(18,19)20/h2-5,10H,6-9H2,1H3,(H2,21,22,24,27)/t10-/m0/s1
InChIKeyFGIBWCOWHLNWDH-JTQLQIEISA-N
XLogP0.98
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7543266
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41134690
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46621245
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3164252
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546627
[2-(2-ethoxyanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546244
[2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546840
[2-(1-adamantylamino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545896
[2-(naphthalen-1-ylamino)-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263881
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544674
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7798856

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8945934) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccccc1N1C[C@@H](C(=O)OCC(=O)NC(=O)NCC(F)(F)F)CC1=O.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is FGIBWCOWHLNWDH-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18F3N3O6/c1-28-12-5-3-2-4-11(12)23-7-10(6-14(23)25)15(26)29-8-13(24)22-16(27)21-9-17(18,19)20/h2-5,10H,6-9H2,1H3,(H2,21,22,24,27)/t10-/m0/s1.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 417.34 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8945934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).