1-(2,2,6,6-tetramethyl-3-oxo-4-prop-2-enoylpiperidin-1-yl)propan-2-yl prop-2-enoate

C18H27NO4 — CID 70399819

IUPAC1-(2,2,6,6-tetramethyl-3-oxo-4-prop-2-enoylpiperidin-1-yl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CN1C(C)(C)CC(C(=O)C=C)C(=O)C1(C)C
InChIInChI=1S/C18H27NO4/c1-8-14(20)13-10-17(4,5)19(18(6,7)16(13)22)11-12(3)23-15(21)9-2/h8-9,12-13H,1-2,10-11H2,3-7H3
InChIKeyMOPNEPRPDSQDLP-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.31
Rot. Bonds6

About 1-(2,2,6,6-tetramethyl-3-oxo-4-prop-2-enoylpiperidin-1-yl)propan-2-yl prop-2-enoate

1-(2,2,6,6-tetramethyl-3-oxo-4-prop-2-enoylpiperidin-1-yl)propan-2-yl prop-2-enoate (PubChem CID 70399819) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-(2,2,6,6-tetramethyl-3-oxo-4-prop-2-enoylpiperidin-1-yl)propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1-(2,2,6,6-tetramethyl-3-oxo-4-prop-2-enoylpiperidin-1-yl)propan-2-yl prop-2-enoate
PubChem CID70399819
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name1-(2,2,6,6-tetramethyl-3-oxo-4-prop-2-enoylpiperidin-1-yl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CN1C(C)(C)CC(C(=O)C=C)C(=O)C1(C)C
InChIInChI=1S/C18H27NO4/c1-8-14(20)13-10-17(4,5)19(18(6,7)16(13)22)11-12(3)23-15(21)9-2/h8-9,12-13H,1-2,10-11H2,3-7H3
InChIKeyMOPNEPRPDSQDLP-UHFFFAOYSA-N
XLogP2.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,6,6-tetramethyl-3-oxo-4-prop-2-enoylpiperidin-1-yl)propan-2-yl prop-2-enoate?
The IUPAC name of 1-(2,2,6,6-tetramethyl-3-oxo-4-prop-2-enoylpiperidin-1-yl)propan-2-yl prop-2-enoate (CID 70399819) is 1-(2,2,6,6-tetramethyl-3-oxo-4-prop-2-enoylpiperidin-1-yl)propan-2-yl prop-2-enoate.
What is the SMILES notation for 1-(2,2,6,6-tetramethyl-3-oxo-4-prop-2-enoylpiperidin-1-yl)propan-2-yl prop-2-enoate?
The canonical SMILES for 1-(2,2,6,6-tetramethyl-3-oxo-4-prop-2-enoylpiperidin-1-yl)propan-2-yl prop-2-enoate is C=CC(=O)OC(C)CN1C(C)(C)CC(C(=O)C=C)C(=O)C1(C)C.
What is the InChIKey of 1-(2,2,6,6-tetramethyl-3-oxo-4-prop-2-enoylpiperidin-1-yl)propan-2-yl prop-2-enoate?
The InChIKey is MOPNEPRPDSQDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-8-14(20)13-10-17(4,5)19(18(6,7)16(13)22)11-12(3)23-15(21)9-2/h8-9,12-13H,1-2,10-11H2,3-7H3.
What are the key properties of 1-(2,2,6,6-tetramethyl-3-oxo-4-prop-2-enoylpiperidin-1-yl)propan-2-yl prop-2-enoate?
1-(2,2,6,6-tetramethyl-3-oxo-4-prop-2-enoylpiperidin-1-yl)propan-2-yl prop-2-enoate has a molecular weight of 321.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,6,6-tetramethyl-3-oxo-4-prop-2-enoylpiperidin-1-yl)propan-2-yl prop-2-enoate is sourced from PubChem (CID 70399819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).