4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate

C16H27NO5 — CID 123594724

IUPAC4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCN1C(C)(C)CC(O)CC1(C)C
InChIInChI=1S/C16H27NO5/c1-15(2)10-12(18)11-16(3,4)17(15)8-9-22-14(20)7-6-13(19)21-5/h6-7,12,18H,8-11H2,1-5H3
InChIKeyYFAURVBUEGYYBT-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.27
Rot. Bonds5

About 4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate

4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate (PubChem CID 123594724) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
PubChem CID123594724
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCN1C(C)(C)CC(O)CC1(C)C
InChIInChI=1S/C16H27NO5/c1-15(2)10-12(18)11-16(3,4)17(15)8-9-22-14(20)7-6-13(19)21-5/h6-7,12,18H,8-11H2,1-5H3
InChIKeyYFAURVBUEGYYBT-UHFFFAOYSA-N
XLogP1.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate with MolForge

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Related Compounds

2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl 2-oxocyclopropane-1-carboxylate
CID 129289120
4-O-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 134570192
4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90453515
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123921110
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 85471584
2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl 4-methylhept-5-ynoate
CID 146366977
4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 90411129
4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 149193652
4-O-[2-[(3S,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]ethyl] 1-O-methyl (E)-but-2-enedioate
CID 126760014
4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 85471453
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl butanedioate;1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 10-O-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) decanedioate
CID 123159299

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate (CID 123594724) is 4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OCCN1C(C)(C)CC(O)CC1(C)C.
What is the InChIKey of 4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate?
The InChIKey is YFAURVBUEGYYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-15(2)10-12(18)11-16(3,4)17(15)8-9-22-14(20)7-6-13(19)21-5/h6-7,12,18H,8-11H2,1-5H3.
What are the key properties of 4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate?
4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate has a molecular weight of 313.39 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 123594724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).