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

C13H17NO3 — CID 11020851

IUPACethyl (3S,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](c2ccccc2)ON1C
InChIInChI=1S/C13H17NO3/c1-3-16-13(15)11-9-12(17-14(11)2)10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3/t11-,12+/m0/s1
InChIKeyHXJKHHRAZAXNOG-NWDGAFQWSA-N
MW235.28 g/mol
LogP1.93
Rot. Bonds3

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

ethyl (3S,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3-carboxylate (PubChem CID 11020851) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl (3S,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3-carboxylate
PubChem CID11020851
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl (3S,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](c2ccccc2)ON1C
InChIInChI=1S/C13H17NO3/c1-3-16-13(15)11-9-12(17-14(11)2)10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3/t11-,12+/m0/s1
InChIKeyHXJKHHRAZAXNOG-NWDGAFQWSA-N
XLogP1.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3-carboxylate?
The IUPAC name of ethyl (3S,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3-carboxylate (CID 11020851) is ethyl (3S,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3-carboxylate is CCOC(=O)[C@@H]1C[C@H](c2ccccc2)ON1C.
What is the InChIKey of ethyl (3S,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3-carboxylate?
The InChIKey is HXJKHHRAZAXNOG-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-16-13(15)11-9-12(17-14(11)2)10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of ethyl (3S,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3-carboxylate?
ethyl (3S,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3-carboxylate is sourced from PubChem (CID 11020851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).