tert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C14H23NO4 — CID 11129346

IUPACtert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@H]1O[C@H]1[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-7-10-11(18-10)9-8-17-14(5,6)15(9)12(16)19-13(2,3)4/h7,9-11H,1,8H2,2-6H3/t9-,10+,11-/m0/s1
InChIKeyYSBOSYQQEKJJKJ-AXFHLTTASA-N
MW269.34 g/mol
LogP2.31
Rot. Bonds2

About tert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11129346) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11129346
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@H]1O[C@H]1[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-7-10-11(18-10)9-8-17-14(5,6)15(9)12(16)19-13(2,3)4/h7,9-11H,1,8H2,2-6H3/t9-,10+,11-/m0/s1
InChIKeyYSBOSYQQEKJJKJ-AXFHLTTASA-N
XLogP2.31
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11129346) is tert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=C[C@H]1O[C@H]1[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YSBOSYQQEKJJKJ-AXFHLTTASA-N. The full InChI is InChI=1S/C14H23NO4/c1-7-10-11(18-10)9-8-17-14(5,6)15(9)12(16)19-13(2,3)4/h7,9-11H,1,8H2,2-6H3/t9-,10+,11-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11129346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).