4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate

C15H17NO6 — CID 18352599

IUPAC4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
SMILESCCOC(=O)N1C(=O)OC(C)C1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO6/c1-3-20-14(18)16-12(10(2)22-15(16)19)13(17)21-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
InChIKeyWUQAYXZVDCOUPE-UHFFFAOYSA-N
MW307.30 g/mol
LogP2.10
Rot. Bonds4

About 4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate

4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate (PubChem CID 18352599) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
PubChem CID18352599
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
SMILESCCOC(=O)N1C(=O)OC(C)C1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO6/c1-3-20-14(18)16-12(10(2)22-15(16)19)13(17)21-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
InChIKeyWUQAYXZVDCOUPE-UHFFFAOYSA-N
XLogP2.10
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.10
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

4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 10806707
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
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
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
3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate
CID 132819673
benzyl (5S)-3-methyl-2-oxo-1,3-oxazolidine-5-carboxylate
CID 14443169
benzyl 1,3,5-trimethyl-2,6-dioxo-1,3-diazinane-4-carboxylate
CID 156547897
benzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate
CID 102416371
benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate
CID 10633400
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate
CID 91191519
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate (CID 18352599) is 4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate is CCOC(=O)N1C(=O)OC(C)C1C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate?
The InChIKey is WUQAYXZVDCOUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c1-3-20-14(18)16-12(10(2)22-15(16)19)13(17)21-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3.
What are the key properties of 4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate?
4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate has a molecular weight of 307.30 g/mol, XLogP of 2.10, 4 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-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 18352599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).