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

C13H22O4 — CID 72696063

IUPACtert-butyl (2R,3S)-3-methyl-3-(2-methylpropyl)-4-oxooxetane-2-carboxylate
SMILESCC(C)C[C@]1(C)C(=O)O[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4/c1-8(2)7-13(6)9(16-11(13)15)10(14)17-12(3,4)5/h8-9H,7H2,1-6H3/t9-,13-/m0/s1
InChIKeyWFLNBZJDNXJQAG-ZANVPECISA-N
MW242.31 g/mol
LogP2.31
Rot. Bonds3

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

tert-butyl (2R,3S)-3-methyl-3-(2-methylpropyl)-4-oxooxetane-2-carboxylate (PubChem CID 72696063) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-methyl-3-(2-methylpropyl)-4-oxooxetane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-methyl-3-(2-methylpropyl)-4-oxooxetane-2-carboxylate
PubChem CID72696063
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nametert-butyl (2R,3S)-3-methyl-3-(2-methylpropyl)-4-oxooxetane-2-carboxylate
SMILESCC(C)C[C@]1(C)C(=O)O[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4/c1-8(2)7-13(6)9(16-11(13)15)10(14)17-12(3,4)5/h8-9H,7H2,1-6H3/t9-,13-/m0/s1
InChIKeyWFLNBZJDNXJQAG-ZANVPECISA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.31
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-3-(2-methylpropyl)-4-oxooxetane-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-methyl-3-(2-methylpropyl)-4-oxooxetane-2-carboxylate (CID 72696063) is tert-butyl (2R,3S)-3-methyl-3-(2-methylpropyl)-4-oxooxetane-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-methyl-3-(2-methylpropyl)-4-oxooxetane-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-methyl-3-(2-methylpropyl)-4-oxooxetane-2-carboxylate is CC(C)C[C@]1(C)C(=O)O[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-3-methyl-3-(2-methylpropyl)-4-oxooxetane-2-carboxylate?
The InChIKey is WFLNBZJDNXJQAG-ZANVPECISA-N. The full InChI is InChI=1S/C13H22O4/c1-8(2)7-13(6)9(16-11(13)15)10(14)17-12(3,4)5/h8-9H,7H2,1-6H3/t9-,13-/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-methyl-3-(2-methylpropyl)-4-oxooxetane-2-carboxylate?
tert-butyl (2R,3S)-3-methyl-3-(2-methylpropyl)-4-oxooxetane-2-carboxylate has a molecular weight of 242.31 g/mol, XLogP of 2.31, 3 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-3-(2-methylpropyl)-4-oxooxetane-2-carboxylate is sourced from PubChem (CID 72696063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).