methyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate

C13H25NO5S — CID 65121253

IUPACmethyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)NCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C13H25NO5S/c1-10(11(15)19-4)20(17,18)14-9-13(16)7-5-12(2,3)6-8-13/h10,14,16H,5-9H2,1-4H3
InChIKeyVURZMRMWESUCEO-UHFFFAOYSA-N
MW307.41 g/mol
LogP0.80
Rot. Bonds5

About methyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate

methyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate (PubChem CID 65121253) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is methyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate
PubChem CID65121253
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Namemethyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)NCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C13H25NO5S/c1-10(11(15)19-4)20(17,18)14-9-13(16)7-5-12(2,3)6-8-13/h10,14,16H,5-9H2,1-4H3
InChIKeyVURZMRMWESUCEO-UHFFFAOYSA-N
XLogP0.80
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate?
The IUPAC name of methyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate (CID 65121253) is methyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate?
The canonical SMILES for methyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate is COC(=O)C(C)S(=O)(=O)NCC1(O)CCC(C)(C)CC1.
What is the InChIKey of methyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate?
The InChIKey is VURZMRMWESUCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-10(11(15)19-4)20(17,18)14-9-13(16)7-5-12(2,3)6-8-13/h10,14,16H,5-9H2,1-4H3.
What are the key properties of methyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate?
methyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate has a molecular weight of 307.41 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate is sourced from PubChem (CID 65121253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).