tert-butyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate

C12H20O3 — CID 139248474

IUPACtert-butyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate
SMILESCCC[C@@H]1O[C@H]1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O3/c1-5-6-9-10(14-9)7-8-11(13)15-12(2,3)4/h7-10H,5-6H2,1-4H3/b8-7+/t9-,10-/m0/s1
InChIKeyWOFSABJRDYEPQP-GOPXOUGQSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds4

About tert-butyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate

tert-butyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate (PubChem CID 139248474) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate
PubChem CID139248474
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametert-butyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate
SMILESCCC[C@@H]1O[C@H]1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O3/c1-5-6-9-10(14-9)7-8-11(13)15-12(2,3)4/h7-10H,5-6H2,1-4H3/b8-7+/t9-,10-/m0/s1
InChIKeyWOFSABJRDYEPQP-GOPXOUGQSA-N
XLogP2.45
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate (CID 139248474) is tert-butyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate is CCC[C@@H]1O[C@H]1/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate?
The InChIKey is WOFSABJRDYEPQP-GOPXOUGQSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-6-9-10(14-9)7-8-11(13)15-12(2,3)4/h7-10H,5-6H2,1-4H3/b8-7+/t9-,10-/m0/s1.
What are the key properties of tert-butyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate?
tert-butyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 139248474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).