methyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate

C11H19NO5S — CID 55235666

IUPACmethyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C11H19NO5S/c1-17-11(14)4-5-18(15,16)12-8-2-3-9(12)7-10(13)6-8/h8-10,13H,2-7H2,1H3
InChIKeyJCSXFVCYCKPYGC-UHFFFAOYSA-N
MW277.34 g/mol
LogP-0.13
Rot. Bonds4

About methyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate

methyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate (PubChem CID 55235666) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is methyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate
PubChem CID55235666
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Namemethyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C11H19NO5S/c1-17-11(14)4-5-18(15,16)12-8-2-3-9(12)7-10(13)6-8/h8-10,13H,2-7H2,1H3
InChIKeyJCSXFVCYCKPYGC-UHFFFAOYSA-N
XLogP-0.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate?
The IUPAC name of methyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate (CID 55235666) is methyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate.
What is the SMILES notation for methyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate?
The canonical SMILES for methyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate is COC(=O)CCS(=O)(=O)N1C2CCC1CC(O)C2.
What is the InChIKey of methyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate?
The InChIKey is JCSXFVCYCKPYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-17-11(14)4-5-18(15,16)12-8-2-3-9(12)7-10(13)6-8/h8-10,13H,2-7H2,1H3.
What are the key properties of methyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate?
methyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate has a molecular weight of 277.34 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]propanoate is sourced from PubChem (CID 55235666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).