1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile;1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide;2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)butanedioic acid

C33H59N5O10 — CID 160852686

IUPAC1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile;1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide;2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)butanedioic acid
SMILESCC1(C)CC(=C(CC(=O)O)C(=O)O)CC(C)(C)N1O.CC1(C)CC(O)(C#N)CC(C)(C)N1O.CC1(C)CC(O)(C(N)=O)CC(C)(C)N1O
InChIInChI=1S/C13H21NO5.C10H20N2O3.C10H18N2O2/c1-12(2)6-8(7-13(3,4)14(12)19)9(11(17)18)5-10(15)16;1-8(2)5-10(14,7(11)13)6-9(3,4)12(8)15;1-8(2)5-10(13,7-11)6-9(3,4)12(8)14/h19H,5-7H2,1-4H3,(H,15,16)(H,17,18);14-15H,5-6H2,1-4H3,(H2,11,13);13-14H,5-6H2,1-4H3
InChIKeySJLRMVBEWYOQOM-UHFFFAOYSA-N
MW685.86 g/mol
LogP3.41
Rot. Bonds4

About 1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile;1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide;2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)butanedioic acid

1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile;1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide;2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)butanedioic acid (PubChem CID 160852686) has the molecular formula C33H59N5O10 and a molecular weight of 685.86 g/mol. Its IUPAC name is 1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile;1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide;2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)butanedioic acid.

Molecular Properties

Compound Name1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile;1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide;2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)butanedioic acid
PubChem CID160852686
Molecular FormulaC33H59N5O10
Molecular Weight685.86 g/mol
Exact Mass685.43
IUPAC Name1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile;1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide;2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)butanedioic acid
SMILESCC1(C)CC(=C(CC(=O)O)C(=O)O)CC(C)(C)N1O.CC1(C)CC(O)(C#N)CC(C)(C)N1O.CC1(C)CC(O)(C(N)=O)CC(C)(C)N1O
InChIInChI=1S/C13H21NO5.C10H20N2O3.C10H18N2O2/c1-12(2)6-8(7-13(3,4)14(12)19)9(11(17)18)5-10(15)16;1-8(2)5-10(14,7(11)13)6-9(3,4)12(8)15;1-8(2)5-10(13,7-11)6-9(3,4)12(8)14/h19H,5-7H2,1-4H3,(H,15,16)(H,17,18);14-15H,5-6H2,1-4H3,(H2,11,13);13-14H,5-6H2,1-4H3
InChIKeySJLRMVBEWYOQOM-UHFFFAOYSA-N
XLogP3.41
TPSA252.35 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.86
LogP ≤ 53.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile;1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide;2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)butanedioic acid?
The IUPAC name of 1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile;1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide;2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)butanedioic acid (CID 160852686) is 1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile;1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide;2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)butanedioic acid.
What is the SMILES notation for 1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile;1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide;2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)butanedioic acid?
The canonical SMILES for 1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile;1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide;2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)butanedioic acid is CC1(C)CC(=C(CC(=O)O)C(=O)O)CC(C)(C)N1O.CC1(C)CC(O)(C#N)CC(C)(C)N1O.CC1(C)CC(O)(C(N)=O)CC(C)(C)N1O.
What is the InChIKey of 1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile;1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide;2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)butanedioic acid?
The InChIKey is SJLRMVBEWYOQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5.C10H20N2O3.C10H18N2O2/c1-12(2)6-8(7-13(3,4)14(12)19)9(11(17)18)5-10(15)16;1-8(2)5-10(14,7(11)13)6-9(3,4)12(8)15;1-8(2)5-10(13,7-11)6-9(3,4)12(8)14/h19H,5-7H2,1-4H3,(H,15,16)(H,17,18);14-15H,5-6H2,1-4H3,(H2,11,13);13-14H,5-6H2,1-4H3.
What are the key properties of 1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile;1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide;2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)butanedioic acid?
1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile;1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide;2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)butanedioic acid has a molecular weight of 685.86 g/mol, XLogP of 3.41, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile;1,4-dihydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide;2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)butanedioic acid is sourced from PubChem (CID 160852686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).