2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate

C14H21NO3S — CID 19888378

IUPAC2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate
SMILESCC(c1ccccc1)N1CC(CCOS(C)(=O)=O)C1
InChIInChI=1S/C14H21NO3S/c1-12(14-6-4-3-5-7-14)15-10-13(11-15)8-9-18-19(2,16)17/h3-7,12-13H,8-11H2,1-2H3
InChIKeyACTKWBNOCPINIQ-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.05
Rot. Bonds6

About 2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate

2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate (PubChem CID 19888378) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate
PubChem CID19888378
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate
SMILESCC(c1ccccc1)N1CC(CCOS(C)(=O)=O)C1
InChIInChI=1S/C14H21NO3S/c1-12(14-6-4-3-5-7-14)15-10-13(11-15)8-9-18-19(2,16)17/h3-7,12-13H,8-11H2,1-2H3
InChIKeyACTKWBNOCPINIQ-UHFFFAOYSA-N
XLogP2.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.05
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 2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate (CID 19888378) is 2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate is CC(c1ccccc1)N1CC(CCOS(C)(=O)=O)C1.
What is the InChIKey of 2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate?
The InChIKey is ACTKWBNOCPINIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-12(14-6-4-3-5-7-14)15-10-13(11-15)8-9-18-19(2,16)17/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of 2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate?
2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate has a molecular weight of 283.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 19888378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).