(1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

C12H17NO4 — CID 2049796

IUPAC(1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCC1(C(=O)O)C[C@]2(C)C[C@@](C)(C1)C(=O)NC2=O
InChIInChI=1S/C12H17NO4/c1-10-4-11(2,8(15)13-7(10)14)6-12(3,5-10)9(16)17/h4-6H2,1-3H3,(H,16,17)(H,13,14,15)/t10-,11-/m0/s1
InChIKeySJOWUVLZCHKQHZ-QWRGUYRKSA-N
MW239.27 g/mol
LogP0.93
Rot. Bonds1

About (1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

(1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid (PubChem CID 2049796) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
PubChem CID2049796
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCC1(C(=O)O)C[C@]2(C)C[C@@](C)(C1)C(=O)NC2=O
InChIInChI=1S/C12H17NO4/c1-10-4-11(2,8(15)13-7(10)14)6-12(3,5-10)9(16)17/h4-6H2,1-3H3,(H,16,17)(H,13,14,15)/t10-,11-/m0/s1
InChIKeySJOWUVLZCHKQHZ-QWRGUYRKSA-N
XLogP0.93
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid 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

7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 134857778
N-ethyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
CID 4731050
1,5,7-trimethyl-7-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 4731061
1,3-dimethylcyclobutane-1,3-dicarboxylic acid
CID 13026828
2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 101156574
1,5,7-trimethyl-7-(4-methylpiperidine-1-carbonyl)-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 4731068
2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 5232085
3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 102140806
N-(2,6-dichlorophenyl)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
CID 4731116
(1R,5S)-N-[(1R)-1-cyclohexylethyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
CID 10871765
N-(2,5-dimethylphenyl)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
CID 4731042
3,3-difluoro-1-methylcyclobutane-1-carboxylic acid
CID 23446853

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The IUPAC name of (1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid (CID 2049796) is (1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid.
What is the SMILES notation for (1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The canonical SMILES for (1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid is CC1(C(=O)O)C[C@]2(C)C[C@@](C)(C1)C(=O)NC2=O.
What is the InChIKey of (1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The InChIKey is SJOWUVLZCHKQHZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H17NO4/c1-10-4-11(2,8(15)13-7(10)14)6-12(3,5-10)9(16)17/h4-6H2,1-3H3,(H,16,17)(H,13,14,15)/t10-,11-/m0/s1.
What are the key properties of (1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
(1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid is sourced from PubChem (CID 2049796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).