[(2R,3S,4S)-1,4-dimethyl-3-phenylazetidin-2-yl]methyl methanesulfonate

C13H19NO3S — CID 101250949

IUPAC[(2R,3S,4S)-1,4-dimethyl-3-phenylazetidin-2-yl]methyl methanesulfonate
SMILESC[C@H]1[C@H](c2ccccc2)[C@H](COS(C)(=O)=O)N1C
InChIInChI=1S/C13H19NO3S/c1-10-13(11-7-5-4-6-8-11)12(14(10)2)9-17-18(3,15)16/h4-8,10,12-13H,9H2,1-3H3/t10-,12-,13+/m0/s1
InChIKeyIPYLVBCEOHFUEE-WCFLWFBJSA-N
MW269.37 g/mol
LogP1.45
Rot. Bonds4

About [(2R,3S,4S)-1,4-dimethyl-3-phenylazetidin-2-yl]methyl methanesulfonate

[(2R,3S,4S)-1,4-dimethyl-3-phenylazetidin-2-yl]methyl methanesulfonate (PubChem CID 101250949) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is [(2R,3S,4S)-1,4-dimethyl-3-phenylazetidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S)-1,4-dimethyl-3-phenylazetidin-2-yl]methyl methanesulfonate
PubChem CID101250949
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name[(2R,3S,4S)-1,4-dimethyl-3-phenylazetidin-2-yl]methyl methanesulfonate
SMILESC[C@H]1[C@H](c2ccccc2)[C@H](COS(C)(=O)=O)N1C
InChIInChI=1S/C13H19NO3S/c1-10-13(11-7-5-4-6-8-11)12(14(10)2)9-17-18(3,15)16/h4-8,10,12-13H,9H2,1-3H3/t10-,12-,13+/m0/s1
InChIKeyIPYLVBCEOHFUEE-WCFLWFBJSA-N
XLogP1.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(2R,3S,4S)-1,4-dimethyl-3-phenylazetidin-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R,3S,4S)-1,4-dimethyl-3-phenylazetidin-2-yl]methyl methanesulfonate (CID 101250949) is [(2R,3S,4S)-1,4-dimethyl-3-phenylazetidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R,3S,4S)-1,4-dimethyl-3-phenylazetidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R,3S,4S)-1,4-dimethyl-3-phenylazetidin-2-yl]methyl methanesulfonate is C[C@H]1[C@H](c2ccccc2)[C@H](COS(C)(=O)=O)N1C.
What is the InChIKey of [(2R,3S,4S)-1,4-dimethyl-3-phenylazetidin-2-yl]methyl methanesulfonate?
The InChIKey is IPYLVBCEOHFUEE-WCFLWFBJSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10-13(11-7-5-4-6-8-11)12(14(10)2)9-17-18(3,15)16/h4-8,10,12-13H,9H2,1-3H3/t10-,12-,13+/m0/s1.
What are the key properties of [(2R,3S,4S)-1,4-dimethyl-3-phenylazetidin-2-yl]methyl methanesulfonate?
[(2R,3S,4S)-1,4-dimethyl-3-phenylazetidin-2-yl]methyl methanesulfonate has a molecular weight of 269.37 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-1,4-dimethyl-3-phenylazetidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 101250949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).