3-O-benzyl 5-O-methyl (5S)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

C15H19NO5 — CID 15127540

IUPAC3-O-benzyl 5-O-methyl (5S)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C(C)(C)O1
InChIInChI=1S/C15H19NO5/c1-15(2)16(9-12(21-15)13(17)19-3)14(18)20-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyBLZZAIDUYZNJGF-LBPRGKRZSA-N
MW293.32 g/mol
LogP1.93
Rot. Bonds3

About 3-O-benzyl 5-O-methyl (5S)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

3-O-benzyl 5-O-methyl (5S)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 15127540) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-O-benzyl 5-O-methyl (5S)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 5-O-methyl (5S)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID15127540
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-O-benzyl 5-O-methyl (5S)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C(C)(C)O1
InChIInChI=1S/C15H19NO5/c1-15(2)16(9-12(21-15)13(17)19-3)14(18)20-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyBLZZAIDUYZNJGF-LBPRGKRZSA-N
XLogP1.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 5-O-methyl (5S)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-benzyl 5-O-methyl (5S)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (CID 15127540) is 3-O-benzyl 5-O-methyl (5S)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 5-O-methyl (5S)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-benzyl 5-O-methyl (5S)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C(C)(C)O1.
What is the InChIKey of 3-O-benzyl 5-O-methyl (5S)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is BLZZAIDUYZNJGF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO5/c1-15(2)16(9-12(21-15)13(17)19-3)14(18)20-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of 3-O-benzyl 5-O-methyl (5S)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
3-O-benzyl 5-O-methyl (5S)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 293.32 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 5-O-methyl (5S)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 15127540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).