dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate

C12H17NO5 — CID 98060994

IUPACdimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H]2CC[C@H]1N2C
InChIInChI=1S/C12H17NO5/c1-13-6-4-5-7(13)9(12(16)18-3)10(14)8(6)11(15)17-2/h6-9H,4-5H2,1-3H3/t6-,7-,8-,9+/m1/s1
InChIKeyGFZRMTCBJHINDD-BGZDPUMWSA-N
MW255.27 g/mol
LogP-0.39
Rot. Bonds2

About dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate

dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate (PubChem CID 98060994) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
PubChem CID98060994
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namedimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H]2CC[C@H]1N2C
InChIInChI=1S/C12H17NO5/c1-13-6-4-5-7(13)9(12(16)18-3)10(14)8(6)11(15)17-2/h6-9H,4-5H2,1-3H3/t6-,7-,8-,9+/m1/s1
InChIKeyGFZRMTCBJHINDD-BGZDPUMWSA-N
XLogP-0.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate (CID 98060994) is dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate is COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H]2CC[C@H]1N2C.
What is the InChIKey of dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate?
The InChIKey is GFZRMTCBJHINDD-BGZDPUMWSA-N. The full InChI is InChI=1S/C12H17NO5/c1-13-6-4-5-7(13)9(12(16)18-3)10(14)8(6)11(15)17-2/h6-9H,4-5H2,1-3H3/t6-,7-,8-,9+/m1/s1.
What are the key properties of dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate?
dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate has a molecular weight of 255.27 g/mol, XLogP of -0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate is sourced from PubChem (CID 98060994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).