dimethyl (E)-2-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]but-2-enedioate

C16H27NO4 — CID 10494242

IUPACdimethyl (E)-2-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]but-2-enedioate
SMILESCOC(=O)/C=C(\CN1C(C)(C)CCCC1(C)C)C(=O)OC
InChIInChI=1S/C16H27NO4/c1-15(2)8-7-9-16(3,4)17(15)11-12(14(19)21-6)10-13(18)20-5/h10H,7-9,11H2,1-6H3/b12-10+
InChIKeyDDFBKXRLLYUKPJ-ZRDIBKRKSA-N
MW297.39 g/mol
LogP2.30
Rot. Bonds4

About dimethyl (E)-2-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]but-2-enedioate

dimethyl (E)-2-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]but-2-enedioate (PubChem CID 10494242) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is dimethyl (E)-2-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]but-2-enedioate
PubChem CID10494242
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Namedimethyl (E)-2-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]but-2-enedioate
SMILESCOC(=O)/C=C(\CN1C(C)(C)CCCC1(C)C)C(=O)OC
InChIInChI=1S/C16H27NO4/c1-15(2)8-7-9-16(3,4)17(15)11-12(14(19)21-6)10-13(18)20-5/h10H,7-9,11H2,1-6H3/b12-10+
InChIKeyDDFBKXRLLYUKPJ-ZRDIBKRKSA-N
XLogP2.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]but-2-enedioate (CID 10494242) is dimethyl (E)-2-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]but-2-enedioate is COC(=O)/C=C(\CN1C(C)(C)CCCC1(C)C)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]but-2-enedioate?
The InChIKey is DDFBKXRLLYUKPJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H27NO4/c1-15(2)8-7-9-16(3,4)17(15)11-12(14(19)21-6)10-13(18)20-5/h10H,7-9,11H2,1-6H3/b12-10+.
What are the key properties of dimethyl (E)-2-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]but-2-enedioate?
dimethyl (E)-2-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]but-2-enedioate has a molecular weight of 297.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]but-2-enedioate is sourced from PubChem (CID 10494242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).