methyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate

C12H19NO5 — CID 18446795

IUPACmethyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOCO[C@@H]1CC2CC(=O)[C@H](C(=O)OC)[C@@H]1N2C
InChIInChI=1S/C12H19NO5/c1-13-7-4-8(14)10(12(15)17-3)11(13)9(5-7)18-6-16-2/h7,9-11H,4-6H2,1-3H3/t7?,9-,10+,11-/m1/s1
InChIKeyOKNKXWQXEYCQDI-XSRCVXOTSA-N
MW257.29 g/mol
LogP-0.19
Rot. Bonds4

About methyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 18446795) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID18446795
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namemethyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOCO[C@@H]1CC2CC(=O)[C@H](C(=O)OC)[C@@H]1N2C
InChIInChI=1S/C12H19NO5/c1-13-7-4-8(14)10(12(15)17-3)11(13)9(5-7)18-6-16-2/h7,9-11H,4-6H2,1-3H3/t7?,9-,10+,11-/m1/s1
InChIKeyOKNKXWQXEYCQDI-XSRCVXOTSA-N
XLogP-0.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dimethyl 6-methoxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 134991018
methyl (2R,6S)-6-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 12111553
Methyl 6-(methoxymethoxy)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 17940288
Methyl 7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446767
methyl (2R,3R,6S)-3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446786
Methyl 3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446787
methyl (2R,3R,7R)-3-hydroxy-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446788
Methyl 3-hydroxy-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446789
methyl (1S,2R,6S)-6-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446794
methyl (2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446796
Methyl 6-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446816
methyl (2R,7R)-7-hydroxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446818

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 18446795) is methyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate is COCO[C@@H]1CC2CC(=O)[C@H](C(=O)OC)[C@@H]1N2C.
What is the InChIKey of methyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is OKNKXWQXEYCQDI-XSRCVXOTSA-N. The full InChI is InChI=1S/C12H19NO5/c1-13-7-4-8(14)10(12(15)17-3)11(13)9(5-7)18-6-16-2/h7,9-11H,4-6H2,1-3H3/t7?,9-,10+,11-/m1/s1.
What are the key properties of methyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 257.29 g/mol, XLogP of -0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 18446795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).