ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C13H23NO5S — CID 126653085

IUPACethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CC(OS(C)(=O)=O)CC1[C@H](C)[C@@H]2C
InChIInChI=1S/C13H23NO5S/c1-5-18-13(15)14-11-6-10(19-20(4,16)17)7-12(14)9(3)8(11)2/h8-12H,5-7H2,1-4H3/t8-,9+,10?,11?,12?
InChIKeyDMWVQISQAMMZKK-MXSCYXCISA-N
MW305.40 g/mol
LogP1.61
Rot. Bonds3

About ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 126653085) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID126653085
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Nameethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CC(OS(C)(=O)=O)CC1[C@H](C)[C@@H]2C
InChIInChI=1S/C13H23NO5S/c1-5-18-13(15)14-11-6-10(19-20(4,16)17)7-12(14)9(3)8(11)2/h8-12H,5-7H2,1-4H3/t8-,9+,10?,11?,12?
InChIKeyDMWVQISQAMMZKK-MXSCYXCISA-N
XLogP1.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 126653085) is ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CC(OS(C)(=O)=O)CC1[C@H](C)[C@@H]2C.
What is the InChIKey of ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DMWVQISQAMMZKK-MXSCYXCISA-N. The full InChI is InChI=1S/C13H23NO5S/c1-5-18-13(15)14-11-6-10(19-20(4,16)17)7-12(14)9(3)8(11)2/h8-12H,5-7H2,1-4H3/t8-,9+,10?,11?,12?.
What are the key properties of ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 126653085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).