1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate

C16H27NO4 — CID 54340280

IUPAC1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C16H27NO4/c1-7-20-13(18)8-9-14(19)21-12-10-15(2,3)17(6)16(4,5)11-12/h8-9,12H,7,10-11H2,1-6H3
InChIKeyTYLCUJNZWGBKOR-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.30
Rot. Bonds4

About 1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate

1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate (PubChem CID 54340280) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate
PubChem CID54340280
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C16H27NO4/c1-7-20-13(18)8-9-14(19)21-12-10-15(2,3)17(6)16(4,5)11-12/h8-9,12H,7,10-11H2,1-6H3
InChIKeyTYLCUJNZWGBKOR-UHFFFAOYSA-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 ≤ 500297.40
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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Related Compounds

4-O-(4-iodophenyl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) (E)-but-2-enedioate
CID 170393088
bis(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl) but-2-enedioate
CID 154095957
(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-diazoacetate
CID 54185038
(1,2,2,6,6-pentamethylpiperidin-4-yl) prop-2-enoate;(2,2,6,6-tetramethylpiperidin-4-yl) prop-2-enoate
CID 70486948
(1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate
CID 139832038
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) tridecanedioate
CID 162454117
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate
CID 163506972
[2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate
CID 88841953
(1,2,2,6,6-pentamethylpiperidin-4-yl) (2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl) carbonate
CID 58112264
ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate
CID 15300719
1,2,2,4,6,6-hexamethylpiperidine;(1,2,2,6,6-pentamethylpiperidin-4-yl) acetate
CID 158360818

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate (CID 54340280) is 1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate is CCOC(=O)C=CC(=O)OC1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of 1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate?
The InChIKey is TYLCUJNZWGBKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-7-20-13(18)8-9-14(19)21-12-10-15(2,3)17(6)16(4,5)11-12/h8-9,12H,7,10-11H2,1-6H3.
What are the key properties of 1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate?
1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate has a molecular weight of 297.40 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 1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate is sourced from PubChem (CID 54340280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).