4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate

C17H21NO6 — CID 10806707

IUPAC4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
SMILESC[C@H]1OC(=O)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO6/c1-11-13(14(19)22-10-12-8-6-5-7-9-12)18(15(20)23-11)16(21)24-17(2,3)4/h5-9,11,13H,10H2,1-4H3/t11-,13+/m1/s1
InChIKeyAGMQFQOUCOLXLL-YPMHNXCESA-N
MW335.36 g/mol
LogP2.87
Rot. Bonds3

About 4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate

4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate (PubChem CID 10806707) 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,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
PubChem CID10806707
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
SMILESC[C@H]1OC(=O)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO6/c1-11-13(14(19)22-10-12-8-6-5-7-9-12)18(15(20)23-11)16(21)24-17(2,3)4/h5-9,11,13H,10H2,1-4H3/t11-,13+/m1/s1
InChIKeyAGMQFQOUCOLXLL-YPMHNXCESA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate with MolForge

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Related Compounds

4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 18352599
benzyl (4S,5R)-5-methyl-3-[2-methyl-2-[[(4S,5R)-5-methyl-3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]propanoyl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 101397324
benzyl (4S,5R)-5-methyl-3-[(2S)-2-[[(4S,5R)-5-methyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]propanoyl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 101397321
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 16723233
3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate
CID 102207772
2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate
CID 126970546
2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 118241547
tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
2-O-benzyl 1-O-tert-butyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 11759402
4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate
CID 10568792

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate (CID 10806707) is 4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate is C[C@H]1OC(=O)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate?
The InChIKey is AGMQFQOUCOLXLL-YPMHNXCESA-N. The full InChI is InChI=1S/C17H21NO6/c1-11-13(14(19)22-10-12-8-6-5-7-9-12)18(15(20)23-11)16(21)24-17(2,3)4/h5-9,11,13H,10H2,1-4H3/t11-,13+/m1/s1.
What are the key properties of 4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate?
4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate has a molecular weight of 335.36 g/mol, XLogP of 2.87, 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,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 10806707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).