ethyl 2-[(3-methylsulfonyloxy-3-phenylpropyl)amino]acetate

C14H21NO5S — CID 57182194

IUPACethyl 2-[(3-methylsulfonyloxy-3-phenylpropyl)amino]acetate
SMILESCCOC(=O)CNCCC(OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C14H21NO5S/c1-3-19-14(16)11-15-10-9-13(20-21(2,17)18)12-7-5-4-6-8-12/h4-8,13,15H,3,9-11H2,1-2H3
InChIKeyWFNRCFKKKPBIME-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.25
Rot. Bonds9

About ethyl 2-[(3-methylsulfonyloxy-3-phenylpropyl)amino]acetate

ethyl 2-[(3-methylsulfonyloxy-3-phenylpropyl)amino]acetate (PubChem CID 57182194) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is ethyl 2-[(3-methylsulfonyloxy-3-phenylpropyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-methylsulfonyloxy-3-phenylpropyl)amino]acetate
PubChem CID57182194
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Nameethyl 2-[(3-methylsulfonyloxy-3-phenylpropyl)amino]acetate
SMILESCCOC(=O)CNCCC(OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C14H21NO5S/c1-3-19-14(16)11-15-10-9-13(20-21(2,17)18)12-7-5-4-6-8-12/h4-8,13,15H,3,9-11H2,1-2H3
InChIKeyWFNRCFKKKPBIME-UHFFFAOYSA-N
XLogP1.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methylsulfonyloxy-3-phenylpropyl)amino]acetate?
The IUPAC name of ethyl 2-[(3-methylsulfonyloxy-3-phenylpropyl)amino]acetate (CID 57182194) is ethyl 2-[(3-methylsulfonyloxy-3-phenylpropyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(3-methylsulfonyloxy-3-phenylpropyl)amino]acetate?
The canonical SMILES for ethyl 2-[(3-methylsulfonyloxy-3-phenylpropyl)amino]acetate is CCOC(=O)CNCCC(OS(C)(=O)=O)c1ccccc1.
What is the InChIKey of ethyl 2-[(3-methylsulfonyloxy-3-phenylpropyl)amino]acetate?
The InChIKey is WFNRCFKKKPBIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-3-19-14(16)11-15-10-9-13(20-21(2,17)18)12-7-5-4-6-8-12/h4-8,13,15H,3,9-11H2,1-2H3.
What are the key properties of ethyl 2-[(3-methylsulfonyloxy-3-phenylpropyl)amino]acetate?
ethyl 2-[(3-methylsulfonyloxy-3-phenylpropyl)amino]acetate has a molecular weight of 315.39 g/mol, XLogP of 1.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methylsulfonyloxy-3-phenylpropyl)amino]acetate is sourced from PubChem (CID 57182194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).