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

C25H48N2O10S — CID 160869277

IUPACethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (6S,7R)-3-hydroxy-6,7-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate;dihydrate
SMILESCCOC(=O)N1C2CC(O)CC1[C@H](C)[C@@H]2C.CCOC(=O)N1C2CC(OS(C)(=O)=O)CC1[C@H](C)[C@@H]2C.O.O
InChIInChI=1S/C13H23NO5S.C12H21NO3.2H2O/c1-5-18-13(15)14-11-6-10(19-20(4,16)17)7-12(14)9(3)8(11)2;1-4-16-12(15)13-10-5-9(14)6-11(13)8(3)7(10)2;;/h8-12H,5-7H2,1-4H3;7-11,14H,4-6H2,1-3H3;2*1H2/t8-,9+,10?,11?,12?;7-,8+,9?,10?,11?;;
InChIKeyWVLNLOJVGVDOOR-SDYSWJOPSA-N
MW568.73 g/mol
LogP1.58
Rot. Bonds4

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

ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (6S,7R)-3-hydroxy-6,7-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate;dihydrate (PubChem CID 160869277) has the molecular formula C25H48N2O10S and a molecular weight of 568.73 g/mol. Its IUPAC name is ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (6S,7R)-3-hydroxy-6,7-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate;dihydrate.

Molecular Properties

Compound Nameethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (6S,7R)-3-hydroxy-6,7-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate;dihydrate
PubChem CID160869277
Molecular FormulaC25H48N2O10S
Molecular Weight568.73 g/mol
Exact Mass568.30
IUPAC Nameethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (6S,7R)-3-hydroxy-6,7-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate;dihydrate
SMILESCCOC(=O)N1C2CC(O)CC1[C@H](C)[C@@H]2C.CCOC(=O)N1C2CC(OS(C)(=O)=O)CC1[C@H](C)[C@@H]2C.O.O
InChIInChI=1S/C13H23NO5S.C12H21NO3.2H2O/c1-5-18-13(15)14-11-6-10(19-20(4,16)17)7-12(14)9(3)8(11)2;1-4-16-12(15)13-10-5-9(14)6-11(13)8(3)7(10)2;;/h8-12H,5-7H2,1-4H3;7-11,14H,4-6H2,1-3H3;2*1H2/t8-,9+,10?,11?,12?;7-,8+,9?,10?,11?;;
InChIKeyWVLNLOJVGVDOOR-SDYSWJOPSA-N
XLogP1.58
TPSA185.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.73
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (6S,7R)-3-hydroxy-6,7-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate;dihydrate with MolForge

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Related Compounds

tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 158067862

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;ethyl (6S,7R)-3-hydroxy-6,7-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate;dihydrate?
The IUPAC name of ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (6S,7R)-3-hydroxy-6,7-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate;dihydrate (CID 160869277) is ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (6S,7R)-3-hydroxy-6,7-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate;dihydrate.
What is the SMILES notation for ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (6S,7R)-3-hydroxy-6,7-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate;dihydrate?
The canonical SMILES for ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (6S,7R)-3-hydroxy-6,7-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate;dihydrate is CCOC(=O)N1C2CC(O)CC1[C@H](C)[C@@H]2C.CCOC(=O)N1C2CC(OS(C)(=O)=O)CC1[C@H](C)[C@@H]2C.O.O.
What is the InChIKey of ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (6S,7R)-3-hydroxy-6,7-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate;dihydrate?
The InChIKey is WVLNLOJVGVDOOR-SDYSWJOPSA-N. The full InChI is InChI=1S/C13H23NO5S.C12H21NO3.2H2O/c1-5-18-13(15)14-11-6-10(19-20(4,16)17)7-12(14)9(3)8(11)2;1-4-16-12(15)13-10-5-9(14)6-11(13)8(3)7(10)2;;/h8-12H,5-7H2,1-4H3;7-11,14H,4-6H2,1-3H3;2*1H2/t8-,9+,10?,11?,12?;7-,8+,9?,10?,11?;;.
What are the key properties of ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (6S,7R)-3-hydroxy-6,7-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate;dihydrate?
ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (6S,7R)-3-hydroxy-6,7-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate;dihydrate has a molecular weight of 568.73 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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;ethyl (6S,7R)-3-hydroxy-6,7-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate;dihydrate is sourced from PubChem (CID 160869277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).