tert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione

C24H34N4O6 — CID 178099863

IUPACtert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=O)c(C=O)c2)CC1.CN(C)C1CCC(=O)NC1=O
InChIInChI=1S/C17H22N2O4.C7H12N2O2/c1-17(2,3)23-16(22)19-8-6-18(7-9-19)15-5-4-13(11-20)14(10-15)12-21;1-9(2)5-3-4-6(10)8-7(5)11/h4-5,10-12H,6-9H2,1-3H3;5H,3-4H2,1-2H3,(H,8,10,11)
InChIKeyVFITXKNOSAIGDA-UHFFFAOYSA-N
MW474.56 g/mol
LogP1.72
Rot. Bonds4

About tert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione

tert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione (PubChem CID 178099863) has the molecular formula C24H34N4O6 and a molecular weight of 474.56 g/mol. Its IUPAC name is tert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione.

Molecular Properties

Compound Nametert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione
PubChem CID178099863
Molecular FormulaC24H34N4O6
Molecular Weight474.56 g/mol
Exact Mass474.25
IUPAC Nametert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=O)c(C=O)c2)CC1.CN(C)C1CCC(=O)NC1=O
InChIInChI=1S/C17H22N2O4.C7H12N2O2/c1-17(2,3)23-16(22)19-8-6-18(7-9-19)15-5-4-13(11-20)14(10-15)12-21;1-9(2)5-3-4-6(10)8-7(5)11/h4-5,10-12H,6-9H2,1-3H3;5H,3-4H2,1-2H3,(H,8,10,11)
InChIKeyVFITXKNOSAIGDA-UHFFFAOYSA-N
XLogP1.72
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate
CID 170979417
tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
CID 167300759
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-5-methoxy-4-methylphenyl]piperazine-1-carboxylate;ethane
CID 163267654
tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 178155544
tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 172590476
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazine-1-carboxylate
CID 146573080
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
tert-butyl 1-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxylate
CID 167190482
tert-butyl 4-(3-formyl-1H-indol-5-yl)piperazine-1-carboxylate
CID 83972107
tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate
CID 175959318

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione?
The IUPAC name of tert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione (CID 178099863) is tert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione.
What is the SMILES notation for tert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione?
The canonical SMILES for tert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione is CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)c(C=O)c2)CC1.CN(C)C1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione?
The InChIKey is VFITXKNOSAIGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4.C7H12N2O2/c1-17(2,3)23-16(22)19-8-6-18(7-9-19)15-5-4-13(11-20)14(10-15)12-21;1-9(2)5-3-4-6(10)8-7(5)11/h4-5,10-12H,6-9H2,1-3H3;5H,3-4H2,1-2H3,(H,8,10,11).
What are the key properties of tert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione?
tert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione has a molecular weight of 474.56 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione is sourced from PubChem (CID 178099863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).