9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid

C10H14N2O5 — CID 91315695

IUPAC9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid
SMILESCN1C2CC(=O)C(C(=O)O)C1CN(C(=O)O)C2
InChIInChI=1S/C10H14N2O5/c1-11-5-2-7(13)8(9(14)15)6(11)4-12(3-5)10(16)17/h5-6,8H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyKBXSCMOJOICVRB-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.68
Rot. Bonds1

About 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid

9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid (PubChem CID 91315695) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid.

Molecular Properties

Compound Name9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid
PubChem CID91315695
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid
SMILESCN1C2CC(=O)C(C(=O)O)C1CN(C(=O)O)C2
InChIInChI=1S/C10H14N2O5/c1-11-5-2-7(13)8(9(14)15)6(11)4-12(3-5)10(16)17/h5-6,8H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyKBXSCMOJOICVRB-UHFFFAOYSA-N
XLogP-0.68
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 102223358
3-O-tert-butyl 6-O-ethyl (1R,5S,6S)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
CID 95567742
3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
CID 98119910
3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid
CID 91127166
7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid
CID 142795835
(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid
CID 68968098
tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 70276804
3-oxocyclobutane-1,2-dicarboxylic acid
CID 135394914
(3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid
CID 91251115
3-(1-carboxyethyl)azetidine-1-carboxylic acid
CID 123935097
(1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 98087208
(2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 131113877

Frequently Asked Questions

What is the IUPAC name of 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid?
The IUPAC name of 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid (CID 91315695) is 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid.
What is the SMILES notation for 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid?
The canonical SMILES for 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid is CN1C2CC(=O)C(C(=O)O)C1CN(C(=O)O)C2.
What is the InChIKey of 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid?
The InChIKey is KBXSCMOJOICVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-11-5-2-7(13)8(9(14)15)6(11)4-12(3-5)10(16)17/h5-6,8H,2-4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid?
9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid has a molecular weight of 242.23 g/mol, XLogP of -0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid is sourced from PubChem (CID 91315695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).