2-[2-(2,6-diethyl-2,3,6-trimethyl-4-prop-2-enoyloxypiperidin-1-yl)oxypropanoylamino]prop-2-enoic acid

C21H34N2O6 — CID 69292930

IUPAC2-[2-(2,6-diethyl-2,3,6-trimethyl-4-prop-2-enoyloxypiperidin-1-yl)oxypropanoylamino]prop-2-enoic acid
SMILESC=CC(=O)OC1CC(C)(CC)N(OC(C)C(=O)NC(=C)C(=O)O)C(C)(CC)C1C
InChIInChI=1S/C21H34N2O6/c1-9-17(24)28-16-12-20(7,10-2)23(21(8,11-3)13(16)4)29-15(6)18(25)22-14(5)19(26)27/h9,13,15-16H,1,5,10-12H2,2-4,6-8H3,(H,22,25)(H,26,27)
InChIKeyYZRIJZIPRADFQH-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.80
Rot. Bonds9

About 2-[2-(2,6-diethyl-2,3,6-trimethyl-4-prop-2-enoyloxypiperidin-1-yl)oxypropanoylamino]prop-2-enoic acid

2-[2-(2,6-diethyl-2,3,6-trimethyl-4-prop-2-enoyloxypiperidin-1-yl)oxypropanoylamino]prop-2-enoic acid (PubChem CID 69292930) has the molecular formula C21H34N2O6 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[2-(2,6-diethyl-2,3,6-trimethyl-4-prop-2-enoyloxypiperidin-1-yl)oxypropanoylamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-(2,6-diethyl-2,3,6-trimethyl-4-prop-2-enoyloxypiperidin-1-yl)oxypropanoylamino]prop-2-enoic acid
PubChem CID69292930
Molecular FormulaC21H34N2O6
Molecular Weight410.51 g/mol
Exact Mass410.24
IUPAC Name2-[2-(2,6-diethyl-2,3,6-trimethyl-4-prop-2-enoyloxypiperidin-1-yl)oxypropanoylamino]prop-2-enoic acid
SMILESC=CC(=O)OC1CC(C)(CC)N(OC(C)C(=O)NC(=C)C(=O)O)C(C)(CC)C1C
InChIInChI=1S/C21H34N2O6/c1-9-17(24)28-16-12-20(7,10-2)23(21(8,11-3)13(16)4)29-15(6)18(25)22-14(5)19(26)27/h9,13,15-16H,1,5,10-12H2,2-4,6-8H3,(H,22,25)(H,26,27)
InChIKeyYZRIJZIPRADFQH-UHFFFAOYSA-N
XLogP2.80
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(2,6-diethyl-2,3,6-trimethyl-4-prop-2-enoyloxypiperidin-1-yl)oxypropanoylamino]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-diethyl-2,3,6-trimethyl-4-prop-2-enoyloxypiperidin-1-yl)oxypropanoylamino]prop-2-enoic acid?
The IUPAC name of 2-[2-(2,6-diethyl-2,3,6-trimethyl-4-prop-2-enoyloxypiperidin-1-yl)oxypropanoylamino]prop-2-enoic acid (CID 69292930) is 2-[2-(2,6-diethyl-2,3,6-trimethyl-4-prop-2-enoyloxypiperidin-1-yl)oxypropanoylamino]prop-2-enoic acid.
What is the SMILES notation for 2-[2-(2,6-diethyl-2,3,6-trimethyl-4-prop-2-enoyloxypiperidin-1-yl)oxypropanoylamino]prop-2-enoic acid?
The canonical SMILES for 2-[2-(2,6-diethyl-2,3,6-trimethyl-4-prop-2-enoyloxypiperidin-1-yl)oxypropanoylamino]prop-2-enoic acid is C=CC(=O)OC1CC(C)(CC)N(OC(C)C(=O)NC(=C)C(=O)O)C(C)(CC)C1C.
What is the InChIKey of 2-[2-(2,6-diethyl-2,3,6-trimethyl-4-prop-2-enoyloxypiperidin-1-yl)oxypropanoylamino]prop-2-enoic acid?
The InChIKey is YZRIJZIPRADFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O6/c1-9-17(24)28-16-12-20(7,10-2)23(21(8,11-3)13(16)4)29-15(6)18(25)22-14(5)19(26)27/h9,13,15-16H,1,5,10-12H2,2-4,6-8H3,(H,22,25)(H,26,27).
What are the key properties of 2-[2-(2,6-diethyl-2,3,6-trimethyl-4-prop-2-enoyloxypiperidin-1-yl)oxypropanoylamino]prop-2-enoic acid?
2-[2-(2,6-diethyl-2,3,6-trimethyl-4-prop-2-enoyloxypiperidin-1-yl)oxypropanoylamino]prop-2-enoic acid has a molecular weight of 410.51 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-diethyl-2,3,6-trimethyl-4-prop-2-enoyloxypiperidin-1-yl)oxypropanoylamino]prop-2-enoic acid is sourced from PubChem (CID 69292930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).