tert-butyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate

C11H18O4 — CID 168962003

IUPACtert-butyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate
SMILESCC(C)[C@@H]1C(=O)O[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C11H18O4/c1-6(2)7-8(14-9(7)12)10(13)15-11(3,4)5/h6-8H,1-5H3/t7-,8+/m0/s1
InChIKeyYKZRVMMPTGTZIT-JGVFFNPUSA-N
MW214.26 g/mol
LogP1.53
Rot. Bonds2

About tert-butyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate

tert-butyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate (PubChem CID 168962003) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is tert-butyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate
PubChem CID168962003
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nametert-butyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate
SMILESCC(C)[C@@H]1C(=O)O[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C11H18O4/c1-6(2)7-8(14-9(7)12)10(13)15-11(3,4)5/h6-8H,1-5H3/t7-,8+/m0/s1
InChIKeyYKZRVMMPTGTZIT-JGVFFNPUSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate (CID 168962003) is tert-butyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate is CC(C)[C@@H]1C(=O)O[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate?
The InChIKey is YKZRVMMPTGTZIT-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H18O4/c1-6(2)7-8(14-9(7)12)10(13)15-11(3,4)5/h6-8H,1-5H3/t7-,8+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate?
tert-butyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-4-oxo-3-propan-2-yloxetane-2-carboxylate is sourced from PubChem (CID 168962003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).