[1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate

C14H21NO5S — CID 54171177

IUPAC[1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate
SMILESCOc1ccc(CCN2CC(OS(C)(=O)=O)C2)cc1OC
InChIInChI=1S/C14H21NO5S/c1-18-13-5-4-11(8-14(13)19-2)6-7-15-9-12(10-15)20-21(3,16)17/h4-5,8,12H,6-7,9-10H2,1-3H3
InChIKeyOVDHJRWQPBIKPO-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.91
Rot. Bonds7

About [1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate

[1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate (PubChem CID 54171177) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is [1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate
PubChem CID54171177
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name[1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate
SMILESCOc1ccc(CCN2CC(OS(C)(=O)=O)C2)cc1OC
InChIInChI=1S/C14H21NO5S/c1-18-13-5-4-11(8-14(13)19-2)6-7-15-9-12(10-15)20-21(3,16)17/h4-5,8,12H,6-7,9-10H2,1-3H3
InChIKeyOVDHJRWQPBIKPO-UHFFFAOYSA-N
XLogP0.91
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate?
The IUPAC name of [1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate (CID 54171177) is [1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate?
The canonical SMILES for [1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate is COc1ccc(CCN2CC(OS(C)(=O)=O)C2)cc1OC.
What is the InChIKey of [1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate?
The InChIKey is OVDHJRWQPBIKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-18-13-5-4-11(8-14(13)19-2)6-7-15-9-12(10-15)20-21(3,16)17/h4-5,8,12H,6-7,9-10H2,1-3H3.
What are the key properties of [1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate?
[1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate has a molecular weight of 315.39 g/mol, XLogP of 0.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate is sourced from PubChem (CID 54171177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).