2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate

C13H21NO6 — CID 71467074

IUPAC2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate
SMILESCCOC(=O)[C@H]1C=C[C@@H](CO)N(C(=O)OC(C)(C)C)O1
InChIInChI=1S/C13H21NO6/c1-5-18-11(16)10-7-6-9(8-15)14(20-10)12(17)19-13(2,3)4/h6-7,9-10,15H,5,8H2,1-4H3/t9-,10+/m0/s1
InChIKeyUQHQTHLKCZLMHT-VHSXEESVSA-N
MW287.31 g/mol
LogP1.02
Rot. Bonds3

About 2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate

2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate (PubChem CID 71467074) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate
PubChem CID71467074
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate
SMILESCCOC(=O)[C@H]1C=C[C@@H](CO)N(C(=O)OC(C)(C)C)O1
InChIInChI=1S/C13H21NO6/c1-5-18-11(16)10-7-6-9(8-15)14(20-10)12(17)19-13(2,3)4/h6-7,9-10,15H,5,8H2,1-4H3/t9-,10+/m0/s1
InChIKeyUQHQTHLKCZLMHT-VHSXEESVSA-N
XLogP1.02
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
tert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate
CID 44514623
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxypiperidine-1,2-dicarboxylate
CID 11184884
tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate
CID 102237910
2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 12042938
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
1-O-tert-butyl 2-O-ethyl 7-methyl-3-(oxomethylidene)-2H-azepine-1,2-dicarboxylate
CID 175186616
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate (CID 71467074) is 2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate is CCOC(=O)[C@H]1C=C[C@@H](CO)N(C(=O)OC(C)(C)C)O1.
What is the InChIKey of 2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate?
The InChIKey is UQHQTHLKCZLMHT-VHSXEESVSA-N. The full InChI is InChI=1S/C13H21NO6/c1-5-18-11(16)10-7-6-9(8-15)14(20-10)12(17)19-13(2,3)4/h6-7,9-10,15H,5,8H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of 2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate?
2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate has a molecular weight of 287.31 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate is sourced from PubChem (CID 71467074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).