4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate

C17H21NO6 — CID 10568792

IUPAC4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1COC(=O)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO6/c1-17(2,3)24-16(21)18-11-23-14(19)9-13(18)15(20)22-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyVTXUHHYKVWPTKS-ZDUSSCGKSA-N
MW335.36 g/mol
LogP2.24
Rot. Bonds3

About 4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate

4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate (PubChem CID 10568792) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate
PubChem CID10568792
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1COC(=O)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO6/c1-17(2,3)24-16(21)18-11-23-14(19)9-13(18)15(20)22-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyVTXUHHYKVWPTKS-ZDUSSCGKSA-N
XLogP2.24
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.24
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

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2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
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CID 118427975
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
2-O-benzyl 1-O-tert-butyl (4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
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2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 163225322
2-O-benzyl 1-O-tert-butyl (2S)-4-hydroxy-3-oxopyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate (CID 10568792) is 4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate is CC(C)(C)OC(=O)N1COC(=O)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate?
The InChIKey is VTXUHHYKVWPTKS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21NO6/c1-17(2,3)24-16(21)18-11-23-14(19)9-13(18)15(20)22-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate?
4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate has a molecular weight of 335.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate is sourced from PubChem (CID 10568792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).