tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate

C11H16O4 — CID 135075547

IUPACtert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate
SMILESC=C[C@H]1C[C@H](C(=O)OC(C)(C)C)C(=O)O1
InChIInChI=1S/C11H16O4/c1-5-7-6-8(9(12)14-7)10(13)15-11(2,3)4/h5,7-8H,1,6H2,2-4H3/t7-,8-/m0/s1
InChIKeyZEAKSLSACNCEIT-YUMQZZPRSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds2

About tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate

tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate (PubChem CID 135075547) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate
PubChem CID135075547
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nametert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate
SMILESC=C[C@H]1C[C@H](C(=O)OC(C)(C)C)C(=O)O1
InChIInChI=1S/C11H16O4/c1-5-7-6-8(9(12)14-7)10(13)15-11(2,3)4/h5,7-8H,1,6H2,2-4H3/t7-,8-/m0/s1
InChIKeyZEAKSLSACNCEIT-YUMQZZPRSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-ethenylcyclopropane-1-carboxylate
CID 14140138
tert-butyl (3R)-4-oxooxolane-3-carboxylate
CID 86334856
tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate
CID 170245620
tert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate
CID 67056502
(4R,6S)-4-tert-butyl-6-ethenyl-1,3-dioxan-2-one
CID 11084541
tert-butyl 2-oxocyclopentane-1-carboxylate
CID 11052317
tert-butyl 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 89204016
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 11781588
tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate
CID 46183778
tert-butyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-ethenyl-4-oxoazetidine-2-carboxylate
CID 12972862
tert-butyl (2R,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate
CID 58134982
tert-butyl (4S,5R)-4-ethenyl-5-(oxiran-2-yl)pyrrolidine-2-carboxylate
CID 57059917

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate (CID 135075547) is tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate is C=C[C@H]1C[C@H](C(=O)OC(C)(C)C)C(=O)O1.
What is the InChIKey of tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate?
The InChIKey is ZEAKSLSACNCEIT-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-7-6-8(9(12)14-7)10(13)15-11(2,3)4/h5,7-8H,1,6H2,2-4H3/t7-,8-/m0/s1.
What are the key properties of tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate?
tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 135075547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).