3-O-tert-butyl 5-O-ethyl 5-methyl-2-oxo-1,3-oxazinane-3,5-dicarboxylate

C13H21NO6 — CID 121484020

IUPAC3-O-tert-butyl 5-O-ethyl 5-methyl-2-oxo-1,3-oxazinane-3,5-dicarboxylate
SMILESCCOC(=O)C1(C)COC(=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO6/c1-6-18-9(15)13(5)7-14(10(16)19-8-13)11(17)20-12(2,3)4/h6-8H2,1-5H3
InChIKeyBNLIDDXEJMNRIH-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.94
Rot. Bonds2

About 3-O-tert-butyl 5-O-ethyl 5-methyl-2-oxo-1,3-oxazinane-3,5-dicarboxylate

3-O-tert-butyl 5-O-ethyl 5-methyl-2-oxo-1,3-oxazinane-3,5-dicarboxylate (PubChem CID 121484020) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-ethyl 5-methyl-2-oxo-1,3-oxazinane-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-ethyl 5-methyl-2-oxo-1,3-oxazinane-3,5-dicarboxylate
PubChem CID121484020
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name3-O-tert-butyl 5-O-ethyl 5-methyl-2-oxo-1,3-oxazinane-3,5-dicarboxylate
SMILESCCOC(=O)C1(C)COC(=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO6/c1-6-18-9(15)13(5)7-14(10(16)19-8-13)11(17)20-12(2,3)4/h6-8H2,1-5H3
InChIKeyBNLIDDXEJMNRIH-UHFFFAOYSA-N
XLogP1.94
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-tert-Butyl 3,3-diethyl azetidine-1,3,3-tricarboxylate
CID 57415897
2-[3-[(2-Methylpropan-2-yl)oxycarbonyl]-1,3-oxazinan-2-yl]acetic acid
CID 15485137
[3-[(2-Methylpropan-2-yl)oxy]-3-oxopropyl] piperidine-1-carboxylate
CID 54507528
O1-tert-butyl O3-methyl 3-(methoxymethyl)azetidine-1,3-dicarboxylate
CID 59569551
2-(2,6-Dioxo-1,3-oxazinan-3-yl)ethyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate
CID 59779699
4-(2-Methoxycarbonylethoxy)piperidine-1-carboxylic acid tert-butyl ester
CID 69035161
Ethyl 3-[Boc-(methyl)amino]-2,2-dimethylpropanoate
CID 118164616
Tert-butyl 5-acetyl-5-methyl-2-oxo-1,3-oxazinane-3-carboxylate
CID 134249933
Tert-butyl 2-methyl-6-oxo-1,3-oxazinane-3-carboxylate
CID 140440830
3-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypropanoate
CID 143388129
Tert-butyl 4-(3-ethoxy-3-oxopropoxy)piperidine-1-carboxylate
CID 146599621
3-[(2-Methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid
CID 153353813

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-ethyl 5-methyl-2-oxo-1,3-oxazinane-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-ethyl 5-methyl-2-oxo-1,3-oxazinane-3,5-dicarboxylate (CID 121484020) is 3-O-tert-butyl 5-O-ethyl 5-methyl-2-oxo-1,3-oxazinane-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-ethyl 5-methyl-2-oxo-1,3-oxazinane-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-ethyl 5-methyl-2-oxo-1,3-oxazinane-3,5-dicarboxylate is CCOC(=O)C1(C)COC(=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-O-tert-butyl 5-O-ethyl 5-methyl-2-oxo-1,3-oxazinane-3,5-dicarboxylate?
The InChIKey is BNLIDDXEJMNRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-6-18-9(15)13(5)7-14(10(16)19-8-13)11(17)20-12(2,3)4/h6-8H2,1-5H3.
What are the key properties of 3-O-tert-butyl 5-O-ethyl 5-methyl-2-oxo-1,3-oxazinane-3,5-dicarboxylate?
3-O-tert-butyl 5-O-ethyl 5-methyl-2-oxo-1,3-oxazinane-3,5-dicarboxylate has a molecular weight of 287.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-ethyl 5-methyl-2-oxo-1,3-oxazinane-3,5-dicarboxylate is sourced from PubChem (CID 121484020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).