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

C12H19NO5 — CID 18446796

IUPACmethyl (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)C1N2C
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-ONJAQYSBSA-N
MW257.29 g/mol
LogP-0.19
Rot. Bonds4

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

methyl (2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 18446796) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl (2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID18446796
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namemethyl (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)C1N2C
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-ONJAQYSBSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 18446796) is methyl (2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (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)C1N2C.
What is the InChIKey of methyl (2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is OKNKXWQXEYCQDI-ONJAQYSBSA-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 (2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (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 (2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 18446796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).