[(3R)-3-[(2R)-4-oxoazetidin-2-yl]oxybutyl] 4-methylbenzenesulfonate

C14H19NO5S — CID 10757562

IUPAC[(3R)-3-[(2R)-4-oxoazetidin-2-yl]oxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H](C)O[C@@H]2CC(=O)N2)cc1
InChIInChI=1S/C14H19NO5S/c1-10-3-5-12(6-4-10)21(17,18)19-8-7-11(2)20-14-9-13(16)15-14/h3-6,11,14H,7-9H2,1-2H3,(H,15,16)/t11-,14-/m1/s1
InChIKeyMOXLZDRTBRCACV-BXUZGUMPSA-N
MW313.38 g/mol
LogP1.34
Rot. Bonds7

About [(3R)-3-[(2R)-4-oxoazetidin-2-yl]oxybutyl] 4-methylbenzenesulfonate

[(3R)-3-[(2R)-4-oxoazetidin-2-yl]oxybutyl] 4-methylbenzenesulfonate (PubChem CID 10757562) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is [(3R)-3-[(2R)-4-oxoazetidin-2-yl]oxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-3-[(2R)-4-oxoazetidin-2-yl]oxybutyl] 4-methylbenzenesulfonate
PubChem CID10757562
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name[(3R)-3-[(2R)-4-oxoazetidin-2-yl]oxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H](C)O[C@@H]2CC(=O)N2)cc1
InChIInChI=1S/C14H19NO5S/c1-10-3-5-12(6-4-10)21(17,18)19-8-7-11(2)20-14-9-13(16)15-14/h3-6,11,14H,7-9H2,1-2H3,(H,15,16)/t11-,14-/m1/s1
InChIKeyMOXLZDRTBRCACV-BXUZGUMPSA-N
XLogP1.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(2R)-4-oxoazetidin-2-yl]oxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-3-[(2R)-4-oxoazetidin-2-yl]oxybutyl] 4-methylbenzenesulfonate (CID 10757562) is [(3R)-3-[(2R)-4-oxoazetidin-2-yl]oxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-3-[(2R)-4-oxoazetidin-2-yl]oxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-3-[(2R)-4-oxoazetidin-2-yl]oxybutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@H](C)O[C@@H]2CC(=O)N2)cc1.
What is the InChIKey of [(3R)-3-[(2R)-4-oxoazetidin-2-yl]oxybutyl] 4-methylbenzenesulfonate?
The InChIKey is MOXLZDRTBRCACV-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-3-5-12(6-4-10)21(17,18)19-8-7-11(2)20-14-9-13(16)15-14/h3-6,11,14H,7-9H2,1-2H3,(H,15,16)/t11-,14-/m1/s1.
What are the key properties of [(3R)-3-[(2R)-4-oxoazetidin-2-yl]oxybutyl] 4-methylbenzenesulfonate?
[(3R)-3-[(2R)-4-oxoazetidin-2-yl]oxybutyl] 4-methylbenzenesulfonate has a molecular weight of 313.38 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(2R)-4-oxoazetidin-2-yl]oxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10757562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).