tert-butyl (2R,3S)-3-methyl-4-oxooxetane-2-carboxylate

C9H14O4 — CID 72696059

IUPACtert-butyl (2R,3S)-3-methyl-4-oxooxetane-2-carboxylate
SMILESC[C@@H]1C(=O)O[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C9H14O4/c1-5-6(12-7(5)10)8(11)13-9(2,3)4/h5-6H,1-4H3/t5-,6+/m0/s1
InChIKeyHYWXDMQYHGWTGL-NTSWFWBYSA-N
MW186.21 g/mol
LogP0.89
Rot. Bonds1

About tert-butyl (2R,3S)-3-methyl-4-oxooxetane-2-carboxylate

tert-butyl (2R,3S)-3-methyl-4-oxooxetane-2-carboxylate (PubChem CID 72696059) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-methyl-4-oxooxetane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-methyl-4-oxooxetane-2-carboxylate
PubChem CID72696059
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nametert-butyl (2R,3S)-3-methyl-4-oxooxetane-2-carboxylate
SMILESC[C@@H]1C(=O)O[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C9H14O4/c1-5-6(12-7(5)10)8(11)13-9(2,3)4/h5-6H,1-4H3/t5-,6+/m0/s1
InChIKeyHYWXDMQYHGWTGL-NTSWFWBYSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.89
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)-3-methyl-4-oxooxetane-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-methyl-4-oxooxetane-2-carboxylate (CID 72696059) is tert-butyl (2R,3S)-3-methyl-4-oxooxetane-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-methyl-4-oxooxetane-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-methyl-4-oxooxetane-2-carboxylate is C[C@@H]1C(=O)O[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-3-methyl-4-oxooxetane-2-carboxylate?
The InChIKey is HYWXDMQYHGWTGL-NTSWFWBYSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-6(12-7(5)10)8(11)13-9(2,3)4/h5-6H,1-4H3/t5-,6+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-methyl-4-oxooxetane-2-carboxylate?
tert-butyl (2R,3S)-3-methyl-4-oxooxetane-2-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-methyl-4-oxooxetane-2-carboxylate is sourced from PubChem (CID 72696059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).