1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate

C20H25N3O6 — CID 11908664

IUPAC1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C20H25N3O6/c1-20(2,3)29-19(27)22-10-6-9-15(22)18(26)28-12-17(25)23-11-16(24)21-13-7-4-5-8-14(13)23/h4-5,7-8,15H,6,9-12H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyAUWMOVDTROKEPE-HNNXBMFYSA-N
MW403.44 g/mol
LogP1.91
Rot. Bonds3

About 1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 11908664) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID11908664
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C20H25N3O6/c1-20(2,3)29-19(27)22-10-6-9-15(22)18(26)28-12-17(25)23-11-16(24)21-13-7-4-5-8-14(13)23/h4-5,7-8,15H,6,9-12H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyAUWMOVDTROKEPE-HNNXBMFYSA-N
XLogP1.91
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-butylcyclohexane-1-carboxylate
CID 8009149
2-O-[2-(benzylamino)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908618
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191513
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 2571373
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylbenzoate
CID 2506258
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310
1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908656
1-O-tert-butyl 2-O-[(3R)-2,5-dioxopyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 95048921
CID 155769942
CID 155769942
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2634946

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 11908664) is 1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of 1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is AUWMOVDTROKEPE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-20(2,3)29-19(27)22-10-6-9-15(22)18(26)28-12-17(25)23-11-16(24)21-13-7-4-5-8-14(13)23/h4-5,7-8,15H,6,9-12H2,1-3H3,(H,21,24)/t15-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 403.44 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11908664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).