methyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate

C10H15NO4 — CID 131859571

IUPACmethyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C[C@@H]2COC[C@H]1N2C
InChIInChI=1S/C10H15NO4/c1-11-6-3-8(12)9(10(13)14-2)7(11)5-15-4-6/h6-7,9H,3-5H2,1-2H3/t6-,7-,9-/m1/s1
InChIKeyLMHIKCQWTLNFEP-ZXFLCMHBSA-N
MW213.23 g/mol
LogP-0.55
Rot. Bonds1

About methyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate

methyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate (PubChem CID 131859571) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate
PubChem CID131859571
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C[C@@H]2COC[C@H]1N2C
InChIInChI=1S/C10H15NO4/c1-11-6-3-8(12)9(10(13)14-2)7(11)5-15-4-6/h6-7,9H,3-5H2,1-2H3/t6-,7-,9-/m1/s1
InChIKeyLMHIKCQWTLNFEP-ZXFLCMHBSA-N
XLogP-0.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

9-Azabicyclo[3.3.1]nonane-6,8-dicarboxylic acid, 9-methyl-7-oxo-3-oxa-, diethyl ester
CID 536042
Ethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
CID 11776472
Ethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
CID 11778565
Ethyl 2-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetate
CID 57807802
ethyl 2-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetate
CID 57807805
9-Methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylic acid methyl ester
CID 69618909
methyl (5S)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate
CID 69618910
methyl (9S,9aR)-8-oxo-3,4,6,7,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 90430860
Ethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate
CID 91142688
ethyl 8-oxo-3,4,6,7,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 112484615
9-(tert-Butyl) 6-methyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylate
CID 117697690
methyl 8-oxo-3,4,6,7,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 123541036

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate?
The IUPAC name of methyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate (CID 131859571) is methyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate.
What is the SMILES notation for methyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate?
The canonical SMILES for methyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate is COC(=O)[C@H]1C(=O)C[C@@H]2COC[C@H]1N2C.
What is the InChIKey of methyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate?
The InChIKey is LMHIKCQWTLNFEP-ZXFLCMHBSA-N. The full InChI is InChI=1S/C10H15NO4/c1-11-6-3-8(12)9(10(13)14-2)7(11)5-15-4-6/h6-7,9H,3-5H2,1-2H3/t6-,7-,9-/m1/s1.
What are the key properties of methyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate?
methyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate has a molecular weight of 213.23 g/mol, XLogP of -0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate is sourced from PubChem (CID 131859571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).