(1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate

C17H31NO2 — CID 139832038

IUPAC(1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1CC(C)(C)N(CCCC)C(C)(C)C1
InChIInChI=1S/C17H31NO2/c1-7-9-11-18-16(3,4)12-14(13-17(18,5)6)20-15(19)10-8-2/h8,10,14H,7,9,11-13H2,1-6H3/b10-8+
InChIKeyPBOYALXJGWUORQ-CSKARUKUSA-N
MW281.44 g/mol
LogP3.93
Rot. Bonds5

About (1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate

(1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate (PubChem CID 139832038) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is (1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate.

Molecular Properties

Compound Name(1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate
PubChem CID139832038
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name(1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1CC(C)(C)N(CCCC)C(C)(C)C1
InChIInChI=1S/C17H31NO2/c1-7-9-11-18-16(3,4)12-14(13-17(18,5)6)20-15(19)10-8-2/h8,10,14H,7,9,11-13H2,1-6H3/b10-8+
InChIKeyPBOYALXJGWUORQ-CSKARUKUSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2,2-diethylpropanedioate
CID 20512159
10-oxo-10-(2,2,6,6-tetramethyl-1-octylpiperidin-4-yl)oxydecanoic acid
CID 150087158
1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate
CID 54340280
bis(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl) but-2-enedioate
CID 154095957
1-hexyl-4-[2-[2-(1-hexyl-2,2,6,6-tetramethylpiperidin-4-yl)ethenoxy]ethenyl]-2,2,6,6-tetramethylpiperidine
CID 70542587
1-butyl-4-[4-(1-butyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-2-(2,2,6,6-tetramethyl-1-pentylpiperidin-4-yl)oxycyclohexyl]oxy-2,2,6,6-tetramethylpiperidine
CID 139317451
2,2,6,6-tetramethyl-4-prop-1-enoxy-1-propylpiperidine
CID 152521875
1-butyl-2,2,6,6-tetramethylpiperidin-4-amine
CID 19905643
bis(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) decanedioate
CID 141285450
(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-oxononanoate
CID 122576180
(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) prop-2-enoate
CID 141336457
(1,2,2,6,6-pentamethylpiperidin-4-yl) N-hexylcarbamate
CID 54571044

Frequently Asked Questions

What is the IUPAC name of (1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate?
The IUPAC name of (1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate (CID 139832038) is (1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate.
What is the SMILES notation for (1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate?
The canonical SMILES for (1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate is C/C=C/C(=O)OC1CC(C)(C)N(CCCC)C(C)(C)C1.
What is the InChIKey of (1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate?
The InChIKey is PBOYALXJGWUORQ-CSKARUKUSA-N. The full InChI is InChI=1S/C17H31NO2/c1-7-9-11-18-16(3,4)12-14(13-17(18,5)6)20-15(19)10-8-2/h8,10,14H,7,9,11-13H2,1-6H3/b10-8+.
What are the key properties of (1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate?
(1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate has a molecular weight of 281.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-2,2,6,6-tetramethylpiperidin-4-yl) (E)-but-2-enoate is sourced from PubChem (CID 139832038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).