ethyl (3S,4R)-5-hydroxy-5-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate

C13H17NO4 — CID 102031087

IUPACethyl (3S,4R)-5-hydroxy-5-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)NOC1(C)O
InChIInChI=1S/C13H17NO4/c1-3-17-12(15)10-11(14-18-13(10,2)16)9-7-5-4-6-8-9/h4-8,10-11,14,16H,3H2,1-2H3/t10-,11+,13?/m0/s1
InChIKeyUHQSHMPZAVUCBT-VUDPYIQVSA-N
MW251.28 g/mol
LogP1.15
Rot. Bonds3

About ethyl (3S,4R)-5-hydroxy-5-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate

ethyl (3S,4R)-5-hydroxy-5-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate (PubChem CID 102031087) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl (3S,4R)-5-hydroxy-5-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-5-hydroxy-5-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
PubChem CID102031087
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl (3S,4R)-5-hydroxy-5-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)NOC1(C)O
InChIInChI=1S/C13H17NO4/c1-3-17-12(15)10-11(14-18-13(10,2)16)9-7-5-4-6-8-9/h4-8,10-11,14,16H,3H2,1-2H3/t10-,11+,13?/m0/s1
InChIKeyUHQSHMPZAVUCBT-VUDPYIQVSA-N
XLogP1.15
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-5-hydroxy-5-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate?
The IUPAC name of ethyl (3S,4R)-5-hydroxy-5-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate (CID 102031087) is ethyl (3S,4R)-5-hydroxy-5-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-5-hydroxy-5-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate?
The canonical SMILES for ethyl (3S,4R)-5-hydroxy-5-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)NOC1(C)O.
What is the InChIKey of ethyl (3S,4R)-5-hydroxy-5-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate?
The InChIKey is UHQSHMPZAVUCBT-VUDPYIQVSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-17-12(15)10-11(14-18-13(10,2)16)9-7-5-4-6-8-9/h4-8,10-11,14,16H,3H2,1-2H3/t10-,11+,13?/m0/s1.
What are the key properties of ethyl (3S,4R)-5-hydroxy-5-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate?
ethyl (3S,4R)-5-hydroxy-5-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-5-hydroxy-5-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate is sourced from PubChem (CID 102031087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).