[2-hydroxy-3-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)propyl] but-2-enoate

C23H35NO4 — CID 57064867

IUPAC[2-hydroxy-3-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)propyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)CN1C(C)(C)CC(OCc2ccccc2)CC1(C)C
InChIInChI=1S/C23H35NO4/c1-6-10-21(26)28-17-19(25)15-24-22(2,3)13-20(14-23(24,4)5)27-16-18-11-8-7-9-12-18/h6-12,19-20,25H,13-17H2,1-5H3
InChIKeyRVGXMJTUWNHXAU-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.70
Rot. Bonds8

About [2-hydroxy-3-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)propyl] but-2-enoate

[2-hydroxy-3-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)propyl] but-2-enoate (PubChem CID 57064867) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is [2-hydroxy-3-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)propyl] but-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)propyl] but-2-enoate
PubChem CID57064867
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name[2-hydroxy-3-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)propyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)CN1C(C)(C)CC(OCc2ccccc2)CC1(C)C
InChIInChI=1S/C23H35NO4/c1-6-10-21(26)28-17-19(25)15-24-22(2,3)13-20(14-23(24,4)5)27-16-18-11-8-7-9-12-18/h6-12,19-20,25H,13-17H2,1-5H3
InChIKeyRVGXMJTUWNHXAU-UHFFFAOYSA-N
XLogP3.70
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.70
H-Bond Donors ≤ 51
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 [2-hydroxy-3-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)propyl] but-2-enoate?
The IUPAC name of [2-hydroxy-3-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)propyl] but-2-enoate (CID 57064867) is [2-hydroxy-3-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)propyl] but-2-enoate.
What is the SMILES notation for [2-hydroxy-3-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)propyl] but-2-enoate?
The canonical SMILES for [2-hydroxy-3-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)propyl] but-2-enoate is CC=CC(=O)OCC(O)CN1C(C)(C)CC(OCc2ccccc2)CC1(C)C.
What is the InChIKey of [2-hydroxy-3-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)propyl] but-2-enoate?
The InChIKey is RVGXMJTUWNHXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4/c1-6-10-21(26)28-17-19(25)15-24-22(2,3)13-20(14-23(24,4)5)27-16-18-11-8-7-9-12-18/h6-12,19-20,25H,13-17H2,1-5H3.
What are the key properties of [2-hydroxy-3-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)propyl] but-2-enoate?
[2-hydroxy-3-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)propyl] but-2-enoate has a molecular weight of 389.54 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2,2,6,6-tetramethyl-4-phenylmethoxypiperidin-1-yl)propyl] but-2-enoate is sourced from PubChem (CID 57064867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).