4-(1-cyanoethylsulfonylamino)-3-methyloxolane-3-carboxylic acid

C9H14N2O5S — CID 66248916

IUPAC4-(1-cyanoethylsulfonylamino)-3-methyloxolane-3-carboxylic acid
SMILESCC(C#N)S(=O)(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C9H14N2O5S/c1-6(3-10)17(14,15)11-7-4-16-5-9(7,2)8(12)13/h6-7,11H,4-5H2,1-2H3,(H,12,13)
InChIKeyGXIPANQECQYJQE-UHFFFAOYSA-N
MW262.29 g/mol
LogP-0.69
Rot. Bonds4

About 4-(1-cyanoethylsulfonylamino)-3-methyloxolane-3-carboxylic acid

4-(1-cyanoethylsulfonylamino)-3-methyloxolane-3-carboxylic acid (PubChem CID 66248916) has the molecular formula C9H14N2O5S and a molecular weight of 262.29 g/mol. Its IUPAC name is 4-(1-cyanoethylsulfonylamino)-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(1-cyanoethylsulfonylamino)-3-methyloxolane-3-carboxylic acid
PubChem CID66248916
Molecular FormulaC9H14N2O5S
Molecular Weight262.29 g/mol
Exact Mass262.06
IUPAC Name4-(1-cyanoethylsulfonylamino)-3-methyloxolane-3-carboxylic acid
SMILESCC(C#N)S(=O)(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C9H14N2O5S/c1-6(3-10)17(14,15)11-7-4-16-5-9(7,2)8(12)13/h6-7,11H,4-5H2,1-2H3,(H,12,13)
InChIKeyGXIPANQECQYJQE-UHFFFAOYSA-N
XLogP-0.69
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyanoethylsulfonylamino)-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-(1-cyanoethylsulfonylamino)-3-methyloxolane-3-carboxylic acid (CID 66248916) is 4-(1-cyanoethylsulfonylamino)-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-(1-cyanoethylsulfonylamino)-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-(1-cyanoethylsulfonylamino)-3-methyloxolane-3-carboxylic acid is CC(C#N)S(=O)(=O)NC1COCC1(C)C(=O)O.
What is the InChIKey of 4-(1-cyanoethylsulfonylamino)-3-methyloxolane-3-carboxylic acid?
The InChIKey is GXIPANQECQYJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5S/c1-6(3-10)17(14,15)11-7-4-16-5-9(7,2)8(12)13/h6-7,11H,4-5H2,1-2H3,(H,12,13).
What are the key properties of 4-(1-cyanoethylsulfonylamino)-3-methyloxolane-3-carboxylic acid?
4-(1-cyanoethylsulfonylamino)-3-methyloxolane-3-carboxylic acid has a molecular weight of 262.29 g/mol, XLogP of -0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyanoethylsulfonylamino)-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66248916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).