tert-butyl (3S,5S)-3-benzyl-5-phenyl-1,2-oxazolidine-2-carboxylate

C21H25NO3 — CID 101387559

IUPACtert-butyl (3S,5S)-3-benzyl-5-phenyl-1,2-oxazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@H](c2ccccc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)24-20(23)22-18(14-16-10-6-4-7-11-16)15-19(25-22)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyAVHZNDDMFDBASF-OALUTQOASA-N
MW339.44 g/mol
LogP4.91
Rot. Bonds3

About tert-butyl (3S,5S)-3-benzyl-5-phenyl-1,2-oxazolidine-2-carboxylate

tert-butyl (3S,5S)-3-benzyl-5-phenyl-1,2-oxazolidine-2-carboxylate (PubChem CID 101387559) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-benzyl-5-phenyl-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-benzyl-5-phenyl-1,2-oxazolidine-2-carboxylate
PubChem CID101387559
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nametert-butyl (3S,5S)-3-benzyl-5-phenyl-1,2-oxazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@H](c2ccccc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)24-20(23)22-18(14-16-10-6-4-7-11-16)15-19(25-22)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyAVHZNDDMFDBASF-OALUTQOASA-N
XLogP4.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-benzyl-5-phenyl-1,2-oxazolidine-2-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3-benzyl-5-phenyl-1,2-oxazolidine-2-carboxylate (CID 101387559) is tert-butyl (3S,5S)-3-benzyl-5-phenyl-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3-benzyl-5-phenyl-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3-benzyl-5-phenyl-1,2-oxazolidine-2-carboxylate is CC(C)(C)OC(=O)N1O[C@H](c2ccccc2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (3S,5S)-3-benzyl-5-phenyl-1,2-oxazolidine-2-carboxylate?
The InChIKey is AVHZNDDMFDBASF-OALUTQOASA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2,3)24-20(23)22-18(14-16-10-6-4-7-11-16)15-19(25-22)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3-benzyl-5-phenyl-1,2-oxazolidine-2-carboxylate?
tert-butyl (3S,5S)-3-benzyl-5-phenyl-1,2-oxazolidine-2-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3-benzyl-5-phenyl-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 101387559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).