2-[2,2,6,6-tetramethyl-4-(3-oxobutanoyloxy)piperidin-1-yl]ethyl 3-oxobutanoate

C19H31NO6 — CID 54071273

IUPAC2-[2,2,6,6-tetramethyl-4-(3-oxobutanoyloxy)piperidin-1-yl]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN1C(C)(C)CC(OC(=O)CC(C)=O)CC1(C)C
InChIInChI=1S/C19H31NO6/c1-13(21)9-16(23)25-8-7-20-18(3,4)11-15(12-19(20,5)6)26-17(24)10-14(2)22/h15H,7-12H2,1-6H3
InChIKeyMGPUOEZUMZRPIT-UHFFFAOYSA-N
MW369.46 g/mol
LogP2.05
Rot. Bonds8

About 2-[2,2,6,6-tetramethyl-4-(3-oxobutanoyloxy)piperidin-1-yl]ethyl 3-oxobutanoate

2-[2,2,6,6-tetramethyl-4-(3-oxobutanoyloxy)piperidin-1-yl]ethyl 3-oxobutanoate (PubChem CID 54071273) has the molecular formula C19H31NO6 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[2,2,6,6-tetramethyl-4-(3-oxobutanoyloxy)piperidin-1-yl]ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-[2,2,6,6-tetramethyl-4-(3-oxobutanoyloxy)piperidin-1-yl]ethyl 3-oxobutanoate
PubChem CID54071273
Molecular FormulaC19H31NO6
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Name2-[2,2,6,6-tetramethyl-4-(3-oxobutanoyloxy)piperidin-1-yl]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN1C(C)(C)CC(OC(=O)CC(C)=O)CC1(C)C
InChIInChI=1S/C19H31NO6/c1-13(21)9-16(23)25-8-7-20-18(3,4)11-15(12-19(20,5)6)26-17(24)10-14(2)22/h15H,7-12H2,1-6H3
InChIKeyMGPUOEZUMZRPIT-UHFFFAOYSA-N
XLogP2.05
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,6,6-tetramethyl-4-(3-oxobutanoyloxy)piperidin-1-yl]ethyl 3-oxobutanoate?
The IUPAC name of 2-[2,2,6,6-tetramethyl-4-(3-oxobutanoyloxy)piperidin-1-yl]ethyl 3-oxobutanoate (CID 54071273) is 2-[2,2,6,6-tetramethyl-4-(3-oxobutanoyloxy)piperidin-1-yl]ethyl 3-oxobutanoate.
What is the SMILES notation for 2-[2,2,6,6-tetramethyl-4-(3-oxobutanoyloxy)piperidin-1-yl]ethyl 3-oxobutanoate?
The canonical SMILES for 2-[2,2,6,6-tetramethyl-4-(3-oxobutanoyloxy)piperidin-1-yl]ethyl 3-oxobutanoate is CC(=O)CC(=O)OCCN1C(C)(C)CC(OC(=O)CC(C)=O)CC1(C)C.
What is the InChIKey of 2-[2,2,6,6-tetramethyl-4-(3-oxobutanoyloxy)piperidin-1-yl]ethyl 3-oxobutanoate?
The InChIKey is MGPUOEZUMZRPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO6/c1-13(21)9-16(23)25-8-7-20-18(3,4)11-15(12-19(20,5)6)26-17(24)10-14(2)22/h15H,7-12H2,1-6H3.
What are the key properties of 2-[2,2,6,6-tetramethyl-4-(3-oxobutanoyloxy)piperidin-1-yl]ethyl 3-oxobutanoate?
2-[2,2,6,6-tetramethyl-4-(3-oxobutanoyloxy)piperidin-1-yl]ethyl 3-oxobutanoate has a molecular weight of 369.46 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,6,6-tetramethyl-4-(3-oxobutanoyloxy)piperidin-1-yl]ethyl 3-oxobutanoate is sourced from PubChem (CID 54071273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).