methyl 3-[2-ethoxyethylsulfonyl(oxolan-2-ylmethyl)amino]propanoate

C13H25NO6S — CID 78964117

IUPACmethyl 3-[2-ethoxyethylsulfonyl(oxolan-2-ylmethyl)amino]propanoate
SMILESCCOCCS(=O)(=O)N(CCC(=O)OC)CC1CCCO1
InChIInChI=1S/C13H25NO6S/c1-3-19-9-10-21(16,17)14(7-6-13(15)18-2)11-12-5-4-8-20-12/h12H,3-11H2,1-2H3
InChIKeyUYMMTYCNLXLLQS-UHFFFAOYSA-N
MW323.41 g/mol
LogP0.40
Rot. Bonds10

About methyl 3-[2-ethoxyethylsulfonyl(oxolan-2-ylmethyl)amino]propanoate

methyl 3-[2-ethoxyethylsulfonyl(oxolan-2-ylmethyl)amino]propanoate (PubChem CID 78964117) has the molecular formula C13H25NO6S and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl 3-[2-ethoxyethylsulfonyl(oxolan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-ethoxyethylsulfonyl(oxolan-2-ylmethyl)amino]propanoate
PubChem CID78964117
Molecular FormulaC13H25NO6S
Molecular Weight323.41 g/mol
Exact Mass323.14
IUPAC Namemethyl 3-[2-ethoxyethylsulfonyl(oxolan-2-ylmethyl)amino]propanoate
SMILESCCOCCS(=O)(=O)N(CCC(=O)OC)CC1CCCO1
InChIInChI=1S/C13H25NO6S/c1-3-19-9-10-21(16,17)14(7-6-13(15)18-2)11-12-5-4-8-20-12/h12H,3-11H2,1-2H3
InChIKeyUYMMTYCNLXLLQS-UHFFFAOYSA-N
XLogP0.40
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-ethoxyethylsulfonyl(oxolan-2-ylmethyl)amino]propanoate?
The IUPAC name of methyl 3-[2-ethoxyethylsulfonyl(oxolan-2-ylmethyl)amino]propanoate (CID 78964117) is methyl 3-[2-ethoxyethylsulfonyl(oxolan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-ethoxyethylsulfonyl(oxolan-2-ylmethyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-ethoxyethylsulfonyl(oxolan-2-ylmethyl)amino]propanoate is CCOCCS(=O)(=O)N(CCC(=O)OC)CC1CCCO1.
What is the InChIKey of methyl 3-[2-ethoxyethylsulfonyl(oxolan-2-ylmethyl)amino]propanoate?
The InChIKey is UYMMTYCNLXLLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO6S/c1-3-19-9-10-21(16,17)14(7-6-13(15)18-2)11-12-5-4-8-20-12/h12H,3-11H2,1-2H3.
What are the key properties of methyl 3-[2-ethoxyethylsulfonyl(oxolan-2-ylmethyl)amino]propanoate?
methyl 3-[2-ethoxyethylsulfonyl(oxolan-2-ylmethyl)amino]propanoate has a molecular weight of 323.41 g/mol, XLogP of 0.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-ethoxyethylsulfonyl(oxolan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 78964117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).