3-tert-Butyl 4-methyl 2-methyl-1,3-oxazinane-3,4-dicarboxylate

C12H21NO5 — CID 381854

IUPAC3-O-tert-butyl 4-O-methyl 2-methyl-1,3-oxazinane-3,4-dicarboxylate
SMILESCC1N(C(CCO1)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-8-13(11(15)18-12(2,3)4)9(6-7-17-8)10(14)16-5/h8-9H,6-7H2,1-5H3
InChIKeyRHVKEFQZQAYOHD-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.60
Rot. Bonds4

About 3-tert-Butyl 4-methyl 2-methyl-1,3-oxazinane-3,4-dicarboxylate

3-tert-Butyl 4-methyl 2-methyl-1,3-oxazinane-3,4-dicarboxylate (PubChem CID 381854) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl 2-methyl-1,3-oxazinane-3,4-dicarboxylate.

Molecular Properties

Compound Name3-tert-Butyl 4-methyl 2-methyl-1,3-oxazinane-3,4-dicarboxylate
PubChem CID381854
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name3-O-tert-butyl 4-O-methyl 2-methyl-1,3-oxazinane-3,4-dicarboxylate
SMILESCC1N(C(CCO1)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-8-13(11(15)18-12(2,3)4)9(6-7-17-8)10(14)16-5/h8-9H,6-7H2,1-5H3
InChIKeyRHVKEFQZQAYOHD-UHFFFAOYSA-N
XLogP1.60
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity323

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-Butyl 4-methyl 2-methyl-1,3-oxazinane-3,4-dicarboxylate?
The IUPAC name of 3-tert-Butyl 4-methyl 2-methyl-1,3-oxazinane-3,4-dicarboxylate (CID 381854) is 3-O-tert-butyl 4-O-methyl 2-methyl-1,3-oxazinane-3,4-dicarboxylate.
What is the SMILES notation for 3-tert-Butyl 4-methyl 2-methyl-1,3-oxazinane-3,4-dicarboxylate?
The canonical SMILES for 3-tert-Butyl 4-methyl 2-methyl-1,3-oxazinane-3,4-dicarboxylate is CC1N(C(CCO1)C(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of 3-tert-Butyl 4-methyl 2-methyl-1,3-oxazinane-3,4-dicarboxylate?
The InChIKey is RHVKEFQZQAYOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-8-13(11(15)18-12(2,3)4)9(6-7-17-8)10(14)16-5/h8-9H,6-7H2,1-5H3.
What are the key properties of 3-tert-Butyl 4-methyl 2-methyl-1,3-oxazinane-3,4-dicarboxylate?
3-tert-Butyl 4-methyl 2-methyl-1,3-oxazinane-3,4-dicarboxylate has a molecular weight of 259.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-Butyl 4-methyl 2-methyl-1,3-oxazinane-3,4-dicarboxylate is sourced from PubChem (CID 381854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).