tert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate

C13H21NO5 — CID 44514623

IUPACtert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate
SMILESCC(=O)OC[C@@H]1C=C[C@H](C)N(C(=O)OC(C)(C)C)O1
InChIInChI=1S/C13H21NO5/c1-9-6-7-11(8-17-10(2)15)19-14(9)12(16)18-13(3,4)5/h6-7,9,11H,8H2,1-5H3/t9-,11-/m0/s1
InChIKeyYRQNBEAYDLGGFN-ONGXEEELSA-N
MW271.31 g/mol
LogP2.05
Rot. Bonds2

About tert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate

tert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate (PubChem CID 44514623) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is tert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate
PubChem CID44514623
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nametert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate
SMILESCC(=O)OC[C@@H]1C=C[C@H](C)N(C(=O)OC(C)(C)C)O1
InChIInChI=1S/C13H21NO5/c1-9-6-7-11(8-17-10(2)15)19-14(9)12(16)18-13(3,4)5/h6-7,9,11H,8H2,1-5H3/t9-,11-/m0/s1
InChIKeyYRQNBEAYDLGGFN-ONGXEEELSA-N
XLogP2.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate
CID 102237910
tert-butyl 2,5-dimethyl-2,5-dihydropyrrole-1-carboxylate
CID 133054170
tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 147412354
2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate
CID 71467074
[(2R,3S)-3-acetyloxy-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11460356
tert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 25053374
tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate
CID 71512781
tert-butyl 5-(aminomethyl)-3-ethyl-4-sulfanyl-1,2-oxazolidine-2-carboxylate
CID 86743826
ethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol
CID 143998117
tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 98052415
tert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate
CID 10846823
tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 86719232

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate?
The IUPAC name of tert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate (CID 44514623) is tert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate?
The canonical SMILES for tert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate is CC(=O)OC[C@@H]1C=C[C@H](C)N(C(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate?
The InChIKey is YRQNBEAYDLGGFN-ONGXEEELSA-N. The full InChI is InChI=1S/C13H21NO5/c1-9-6-7-11(8-17-10(2)15)19-14(9)12(16)18-13(3,4)5/h6-7,9,11H,8H2,1-5H3/t9-,11-/m0/s1.
What are the key properties of tert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate?
tert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate is sourced from PubChem (CID 44514623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).