(E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid

C36H50N2O4 — CID 87175148

IUPAC(E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid
SMILESCC1(C)CC(/C(C(=O)O)=C(\C(=O)O)C2CC(C)(C)N(Cc3ccccc3)C(C)(C)C2)CC(C)(C)N1Cc1ccccc1
InChIInChI=1S/C36H50N2O4/c1-33(2)19-27(20-34(3,4)37(33)23-25-15-11-9-12-16-25)29(31(39)40)30(32(41)42)28-21-35(5,6)38(36(7,8)22-28)24-26-17-13-10-14-18-26/h9-18,27-28H,19-24H2,1-8H3,(H,39,40)(H,41,42)/b30-29+
InChIKeyCFCOFNZXDNUEJF-QVIHXGFCSA-N
MW574.81 g/mol
LogP7.39
Rot. Bonds8

About (E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid

(E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid (PubChem CID 87175148) has the molecular formula C36H50N2O4 and a molecular weight of 574.81 g/mol. Its IUPAC name is (E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid
PubChem CID87175148
Molecular FormulaC36H50N2O4
Molecular Weight574.81 g/mol
Exact Mass574.38
IUPAC Name(E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid
SMILESCC1(C)CC(/C(C(=O)O)=C(\C(=O)O)C2CC(C)(C)N(Cc3ccccc3)C(C)(C)C2)CC(C)(C)N1Cc1ccccc1
InChIInChI=1S/C36H50N2O4/c1-33(2)19-27(20-34(3,4)37(33)23-25-15-11-9-12-16-25)29(31(39)40)30(32(41)42)28-21-35(5,6)38(36(7,8)22-28)24-26-17-13-10-14-18-26/h9-18,27-28H,19-24H2,1-8H3,(H,39,40)(H,41,42)/b30-29+
InChIKeyCFCOFNZXDNUEJF-QVIHXGFCSA-N
XLogP7.39
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid
CID 22496642
(Z)-2-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioate
CID 22507419
1-benzyl-2,2,6,6-tetramethylpiperidine-4-carbaldehyde
CID 170430014
1-benzyl-2,2,4,6,6-pentamethylpiperidine;methyl carbamate
CID 67933670
1-benzyl-N-ethyl-2,2,6,6-tetramethylpiperidin-4-amine
CID 20501093
bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 54571692
1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
CID 155126918
3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-1-ol
CID 135259547
(1-benzyl-5,5-dimethylpyrrolidin-3-yl)-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methanone
CID 166313307
1-benzyl-2,2-dimethyl-1-azaspiro[5.5]undecan-4-ol
CID 20501054
methyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate
CID 163787388
dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
CID 10494793

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid?
The IUPAC name of (E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid (CID 87175148) is (E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid.
What is the SMILES notation for (E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid?
The canonical SMILES for (E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid is CC1(C)CC(/C(C(=O)O)=C(\C(=O)O)C2CC(C)(C)N(Cc3ccccc3)C(C)(C)C2)CC(C)(C)N1Cc1ccccc1.
What is the InChIKey of (E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid?
The InChIKey is CFCOFNZXDNUEJF-QVIHXGFCSA-N. The full InChI is InChI=1S/C36H50N2O4/c1-33(2)19-27(20-34(3,4)37(33)23-25-15-11-9-12-16-25)29(31(39)40)30(32(41)42)28-21-35(5,6)38(36(7,8)22-28)24-26-17-13-10-14-18-26/h9-18,27-28H,19-24H2,1-8H3,(H,39,40)(H,41,42)/b30-29+.
What are the key properties of (E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid?
(E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid has a molecular weight of 574.81 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid is sourced from PubChem (CID 87175148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).