2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid

C27H50N2O4 — CID 71059725

IUPAC2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid
SMILESCCCC(C1CC(C)(C)N(C)C(C)(C)C1)(C1CC(C)(C)N(C)C(C)(C)C1)C(C(=O)O)C(=O)O
InChIInChI=1S/C27H50N2O4/c1-12-13-27(20(21(30)31)22(32)33,18-14-23(2,3)28(10)24(4,5)15-18)19-16-25(6,7)29(11)26(8,9)17-19/h18-20H,12-17H2,1-11H3,(H,30,31)(H,32,33)
InChIKeyDRZJVBAWTNLEMF-UHFFFAOYSA-N
MW466.71 g/mol
LogP5.36
Rot. Bonds7

About 2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid

2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid (PubChem CID 71059725) has the molecular formula C27H50N2O4 and a molecular weight of 466.71 g/mol. Its IUPAC name is 2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid.

Molecular Properties

Compound Name2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid
PubChem CID71059725
Molecular FormulaC27H50N2O4
Molecular Weight466.71 g/mol
Exact Mass466.38
IUPAC Name2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid
SMILESCCCC(C1CC(C)(C)N(C)C(C)(C)C1)(C1CC(C)(C)N(C)C(C)(C)C1)C(C(=O)O)C(=O)O
InChIInChI=1S/C27H50N2O4/c1-12-13-27(20(21(30)31)22(32)33,18-14-23(2,3)28(10)24(4,5)15-18)19-16-25(6,7)29(11)26(8,9)17-19/h18-20H,12-17H2,1-11H3,(H,30,31)(H,32,33)
InChIKeyDRZJVBAWTNLEMF-UHFFFAOYSA-N
XLogP5.36
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid?
The IUPAC name of 2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid (CID 71059725) is 2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid.
What is the SMILES notation for 2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid?
The canonical SMILES for 2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid is CCCC(C1CC(C)(C)N(C)C(C)(C)C1)(C1CC(C)(C)N(C)C(C)(C)C1)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid?
The InChIKey is DRZJVBAWTNLEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2O4/c1-12-13-27(20(21(30)31)22(32)33,18-14-23(2,3)28(10)24(4,5)15-18)19-16-25(6,7)29(11)26(8,9)17-19/h18-20H,12-17H2,1-11H3,(H,30,31)(H,32,33).
What are the key properties of 2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid?
2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid has a molecular weight of 466.71 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid is sourced from PubChem (CID 71059725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).