methyl (6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-7-carboxylate

C10H15NO4 — CID 135057089

IUPACmethyl (6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-7-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N2[C@@H]1CCOC2(C)C
InChIInChI=1S/C10H15NO4/c1-10(2)11-6(4-5-15-10)7(8(11)12)9(13)14-3/h6-7H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyXDPNWLHGKZNDCC-RNFRBKRXSA-N
MW213.23 g/mol
LogP0.14
Rot. Bonds1

About methyl (6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-7-carboxylate

methyl (6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-7-carboxylate (PubChem CID 135057089) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl (6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-7-carboxylate
PubChem CID135057089
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl (6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-7-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N2[C@@H]1CCOC2(C)C
InChIInChI=1S/C10H15NO4/c1-10(2)11-6(4-5-15-10)7(8(11)12)9(13)14-3/h6-7H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyXDPNWLHGKZNDCC-RNFRBKRXSA-N
XLogP0.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-7-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

(6R,7S)-7-[(1R)-1-hydroxyethyl]-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one
CID 13065610
dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 98060994
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate
CID 124563040
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
methyl (3S,7R,7aS)-7-methoxy-7,7a-dimethyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-c][1,3]oxazole-3-carboxylate
CID 102324737
(7R,7aS)-7-cyclopropyl-3,3,6-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 70891075
methyl 6,6-dimethyl-2-methylidene-3,3a,4,5-tetrahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 134996344
cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
methyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 50937390
(6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414202
dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 92543360

Frequently Asked Questions

What is the IUPAC name of methyl (6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-7-carboxylate?
The IUPAC name of methyl (6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-7-carboxylate (CID 135057089) is methyl (6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-7-carboxylate.
What is the SMILES notation for methyl (6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-7-carboxylate?
The canonical SMILES for methyl (6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-7-carboxylate is COC(=O)[C@H]1C(=O)N2[C@@H]1CCOC2(C)C.
What is the InChIKey of methyl (6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-7-carboxylate?
The InChIKey is XDPNWLHGKZNDCC-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H15NO4/c1-10(2)11-6(4-5-15-10)7(8(11)12)9(13)14-3/h6-7H,4-5H2,1-3H3/t6-,7-/m1/s1.
What are the key properties of methyl (6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-7-carboxylate?
methyl (6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-7-carboxylate has a molecular weight of 213.23 g/mol, XLogP of 0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-7-carboxylate is sourced from PubChem (CID 135057089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).