tert-butyl (3S)-3-(5-cyanofuran-3-yl)-1,2-oxazolidine-2-carboxylate

C13H16N2O4 — CID 162376449

IUPACtert-butyl (3S)-3-(5-cyanofuran-3-yl)-1,2-oxazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1OCC[C@H]1c1coc(C#N)c1
InChIInChI=1S/C13H16N2O4/c1-13(2,3)19-12(16)15-11(4-5-18-15)9-6-10(7-14)17-8-9/h6,8,11H,4-5H2,1-3H3/t11-/m0/s1
InChIKeyWGIAEFIQVPTHGW-NSHDSACASA-N
MW264.28 g/mol
LogP2.76
Rot. Bonds1

About tert-butyl (3S)-3-(5-cyanofuran-3-yl)-1,2-oxazolidine-2-carboxylate

tert-butyl (3S)-3-(5-cyanofuran-3-yl)-1,2-oxazolidine-2-carboxylate (PubChem CID 162376449) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is tert-butyl (3S)-3-(5-cyanofuran-3-yl)-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(5-cyanofuran-3-yl)-1,2-oxazolidine-2-carboxylate
PubChem CID162376449
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Nametert-butyl (3S)-3-(5-cyanofuran-3-yl)-1,2-oxazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1OCC[C@H]1c1coc(C#N)c1
InChIInChI=1S/C13H16N2O4/c1-13(2,3)19-12(16)15-11(4-5-18-15)9-6-10(7-14)17-8-9/h6,8,11H,4-5H2,1-3H3/t11-/m0/s1
InChIKeyWGIAEFIQVPTHGW-NSHDSACASA-N
XLogP2.76
TPSA75.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(5-cyanofuran-3-yl)-1,2-oxazolidine-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(5-cyanofuran-3-yl)-1,2-oxazolidine-2-carboxylate (CID 162376449) is tert-butyl (3S)-3-(5-cyanofuran-3-yl)-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(5-cyanofuran-3-yl)-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(5-cyanofuran-3-yl)-1,2-oxazolidine-2-carboxylate is CC(C)(C)OC(=O)N1OCC[C@H]1c1coc(C#N)c1.
What is the InChIKey of tert-butyl (3S)-3-(5-cyanofuran-3-yl)-1,2-oxazolidine-2-carboxylate?
The InChIKey is WGIAEFIQVPTHGW-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(2,3)19-12(16)15-11(4-5-18-15)9-6-10(7-14)17-8-9/h6,8,11H,4-5H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(5-cyanofuran-3-yl)-1,2-oxazolidine-2-carboxylate?
tert-butyl (3S)-3-(5-cyanofuran-3-yl)-1,2-oxazolidine-2-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(5-cyanofuran-3-yl)-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 162376449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).