tert-butyl 2-[1-(2-methyl-6H-1,3-oxazin-4-yl)piperidin-4-ylidene]acetate

C16H24N2O3 — CID 123906177

IUPACtert-butyl 2-[1-(2-methyl-6H-1,3-oxazin-4-yl)piperidin-4-ylidene]acetate
SMILESCC1=NC(N2CCC(=CC(=O)OC(C)(C)C)CC2)=CCO1
InChIInChI=1S/C16H24N2O3/c1-12-17-14(7-10-20-12)18-8-5-13(6-9-18)11-15(19)21-16(2,3)4/h7,11H,5-6,8-10H2,1-4H3
InChIKeyPVIXOQOKGUCUBF-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.64
Rot. Bonds2

About tert-butyl 2-[1-(2-methyl-6H-1,3-oxazin-4-yl)piperidin-4-ylidene]acetate

tert-butyl 2-[1-(2-methyl-6H-1,3-oxazin-4-yl)piperidin-4-ylidene]acetate (PubChem CID 123906177) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl 2-[1-(2-methyl-6H-1,3-oxazin-4-yl)piperidin-4-ylidene]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(2-methyl-6H-1,3-oxazin-4-yl)piperidin-4-ylidene]acetate
PubChem CID123906177
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl 2-[1-(2-methyl-6H-1,3-oxazin-4-yl)piperidin-4-ylidene]acetate
SMILESCC1=NC(N2CCC(=CC(=O)OC(C)(C)C)CC2)=CCO1
InChIInChI=1S/C16H24N2O3/c1-12-17-14(7-10-20-12)18-8-5-13(6-9-18)11-15(19)21-16(2,3)4/h7,11H,5-6,8-10H2,1-4H3
InChIKeyPVIXOQOKGUCUBF-UHFFFAOYSA-N
XLogP2.64
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
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 tert-butyl 2-[1-(2-methyl-6H-1,3-oxazin-4-yl)piperidin-4-ylidene]acetate?
The IUPAC name of tert-butyl 2-[1-(2-methyl-6H-1,3-oxazin-4-yl)piperidin-4-ylidene]acetate (CID 123906177) is tert-butyl 2-[1-(2-methyl-6H-1,3-oxazin-4-yl)piperidin-4-ylidene]acetate.
What is the SMILES notation for tert-butyl 2-[1-(2-methyl-6H-1,3-oxazin-4-yl)piperidin-4-ylidene]acetate?
The canonical SMILES for tert-butyl 2-[1-(2-methyl-6H-1,3-oxazin-4-yl)piperidin-4-ylidene]acetate is CC1=NC(N2CCC(=CC(=O)OC(C)(C)C)CC2)=CCO1.
What is the InChIKey of tert-butyl 2-[1-(2-methyl-6H-1,3-oxazin-4-yl)piperidin-4-ylidene]acetate?
The InChIKey is PVIXOQOKGUCUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12-17-14(7-10-20-12)18-8-5-13(6-9-18)11-15(19)21-16(2,3)4/h7,11H,5-6,8-10H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(2-methyl-6H-1,3-oxazin-4-yl)piperidin-4-ylidene]acetate?
tert-butyl 2-[1-(2-methyl-6H-1,3-oxazin-4-yl)piperidin-4-ylidene]acetate has a molecular weight of 292.38 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(2-methyl-6H-1,3-oxazin-4-yl)piperidin-4-ylidene]acetate is sourced from PubChem (CID 123906177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).