bis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate

C26H38N2O8 — CID 126633300

IUPACbis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate
SMILESCC(C)(COC(=O)/C=C/C(=O)OCC(C)(C)C(=O)C(=O)N1CCCCC1)C(=O)C(=O)N1CCCCC1
InChIInChI=1S/C26H38N2O8/c1-25(2,21(31)23(33)27-13-7-5-8-14-27)17-35-19(29)11-12-20(30)36-18-26(3,4)22(32)24(34)28-15-9-6-10-16-28/h11-12H,5-10,13-18H2,1-4H3/b12-11+
InChIKeyFXKCHKVZVVVNQD-VAWYXSNFSA-N
MW506.60 g/mol
LogP1.84
Rot. Bonds10

About bis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate

bis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate (PubChem CID 126633300) has the molecular formula C26H38N2O8 and a molecular weight of 506.60 g/mol. Its IUPAC name is bis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate
PubChem CID126633300
Molecular FormulaC26H38N2O8
Molecular Weight506.60 g/mol
Exact Mass506.26
IUPAC Namebis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate
SMILESCC(C)(COC(=O)/C=C/C(=O)OCC(C)(C)C(=O)C(=O)N1CCCCC1)C(=O)C(=O)N1CCCCC1
InChIInChI=1S/C26H38N2O8/c1-25(2,21(31)23(33)27-13-7-5-8-14-27)17-35-19(29)11-12-20(30)36-18-26(3,4)22(32)24(34)28-15-9-6-10-16-28/h11-12H,5-10,13-18H2,1-4H3/b12-11+
InChIKeyFXKCHKVZVVVNQD-VAWYXSNFSA-N
XLogP1.84
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate with MolForge

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Related Compounds

bis[4-(dimethylamino)-2,2-dimethyl-3,4-dioxobutyl] (E)-but-2-enedioate
CID 126633310
1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid
CID 156718905
[2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate
CID 156718902
(2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid
CID 156718996
(3S,4S)-3-hydroxy-3,4-dimethyl-1-piperidin-1-ylhex-5-ene-1,2-dione
CID 102490545
4-O-[(2S)-2-hydroxy-3-oxo-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664242
1-(azepan-1-yl)-2,2-dimethylbutan-1-one
CID 4631423
3-bromo-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one
CID 58931523
1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 122664258
2-oxo-2-piperidin-1-ylacetamide
CID 22394328
4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90453515
ethyl azacycloundecane-1-carboxylate
CID 67670496

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate?
The IUPAC name of bis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate (CID 126633300) is bis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate?
The canonical SMILES for bis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate is CC(C)(COC(=O)/C=C/C(=O)OCC(C)(C)C(=O)C(=O)N1CCCCC1)C(=O)C(=O)N1CCCCC1.
What is the InChIKey of bis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate?
The InChIKey is FXKCHKVZVVVNQD-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H38N2O8/c1-25(2,21(31)23(33)27-13-7-5-8-14-27)17-35-19(29)11-12-20(30)36-18-26(3,4)22(32)24(34)28-15-9-6-10-16-28/h11-12H,5-10,13-18H2,1-4H3/b12-11+.
What are the key properties of bis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate?
bis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate has a molecular weight of 506.60 g/mol, XLogP of 1.84, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate is sourced from PubChem (CID 126633300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).