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

C10H15NO4 — CID 18446818

IUPACmethyl (2R,7R)-7-hydroxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CC2C[C@@H](O)C1N2C
InChIInChI=1S/C10H15NO4/c1-11-5-3-6(12)8(10(14)15-2)9(11)7(13)4-5/h5,7-9,13H,3-4H2,1-2H3/t5?,7-,8+,9?/m1/s1
InChIKeyONIVQTVVTADRAS-BYKGVSGHSA-N
MW213.23 g/mol
LogP-0.82
Rot. Bonds1

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

methyl (2R,7R)-7-hydroxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 18446818) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl (2R,7R)-7-hydroxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,7R)-7-hydroxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID18446818
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl (2R,7R)-7-hydroxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CC2C[C@@H](O)C1N2C
InChIInChI=1S/C10H15NO4/c1-11-5-3-6(12)8(10(14)15-2)9(11)7(13)4-5/h5,7-9,13H,3-4H2,1-2H3/t5?,7-,8+,9?/m1/s1
InChIKeyONIVQTVVTADRAS-BYKGVSGHSA-N
XLogP-0.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl (2R,7R)-7-hydroxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2R,7R)-7-hydroxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 18446818) is methyl (2R,7R)-7-hydroxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2R,7R)-7-hydroxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2R,7R)-7-hydroxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1C(=O)CC2C[C@@H](O)C1N2C.
What is the InChIKey of methyl (2R,7R)-7-hydroxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ONIVQTVVTADRAS-BYKGVSGHSA-N. The full InChI is InChI=1S/C10H15NO4/c1-11-5-3-6(12)8(10(14)15-2)9(11)7(13)4-5/h5,7-9,13H,3-4H2,1-2H3/t5?,7-,8+,9?/m1/s1.
What are the key properties of methyl (2R,7R)-7-hydroxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2R,7R)-7-hydroxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 213.23 g/mol, XLogP of -0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,7R)-7-hydroxy-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 18446818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).