2-(7-hydroxy-7-methyl-3-azabicyclo[3.3.1]non-5-en-1-yl)-2-oxoacetic acid

C11H15NO4 — CID 149475750

IUPAC2-(7-hydroxy-7-methyl-3-azabicyclo[3.3.1]non-5-en-1-yl)-2-oxoacetic acid
SMILESCC1(O)C=C2CNCC(C(=O)C(=O)O)(C2)C1
InChIInChI=1S/C11H15NO4/c1-10(16)2-7-3-11(5-10,6-12-4-7)8(13)9(14)15/h2,12,16H,3-6H2,1H3,(H,14,15)
InChIKeyZCGCNECGUIZWTD-UHFFFAOYSA-N
MW225.24 g/mol
LogP-0.30
Rot. Bonds2

About 2-(7-hydroxy-7-methyl-3-azabicyclo[3.3.1]non-5-en-1-yl)-2-oxoacetic acid

2-(7-hydroxy-7-methyl-3-azabicyclo[3.3.1]non-5-en-1-yl)-2-oxoacetic acid (PubChem CID 149475750) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-(7-hydroxy-7-methyl-3-azabicyclo[3.3.1]non-5-en-1-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(7-hydroxy-7-methyl-3-azabicyclo[3.3.1]non-5-en-1-yl)-2-oxoacetic acid
PubChem CID149475750
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-(7-hydroxy-7-methyl-3-azabicyclo[3.3.1]non-5-en-1-yl)-2-oxoacetic acid
SMILESCC1(O)C=C2CNCC(C(=O)C(=O)O)(C2)C1
InChIInChI=1S/C11H15NO4/c1-10(16)2-7-3-11(5-10,6-12-4-7)8(13)9(14)15/h2,12,16H,3-6H2,1H3,(H,14,15)
InChIKeyZCGCNECGUIZWTD-UHFFFAOYSA-N
XLogP-0.30
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid
CID 154471118
5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 167729441
3-methylbicyclo[3.3.1]non-4-ene-1,3-diol
CID 123281164
3,3,5-trimethyl-2,6-dihydro-1H-pyridine
CID 154201736
tert-butyl 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylate
CID 167717750
4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione
CID 12597375
(2S)-2,4,4-trimethylpyrrolidine-2-carboxylic acid
CID 67561039
2-amino-2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid
CID 114438010
2,2-dimethyl-6-azaspiro[3.4]octane-8-carboxylic acid
CID 131143190
3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid
CID 105494170
bis(3-(hydroxymethyl)azetidin-3-ol);oxalic acid
CID 118998413
spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-5-carboxylic acid;hydrochloride
CID 134691883

Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-7-methyl-3-azabicyclo[3.3.1]non-5-en-1-yl)-2-oxoacetic acid?
The IUPAC name of 2-(7-hydroxy-7-methyl-3-azabicyclo[3.3.1]non-5-en-1-yl)-2-oxoacetic acid (CID 149475750) is 2-(7-hydroxy-7-methyl-3-azabicyclo[3.3.1]non-5-en-1-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(7-hydroxy-7-methyl-3-azabicyclo[3.3.1]non-5-en-1-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(7-hydroxy-7-methyl-3-azabicyclo[3.3.1]non-5-en-1-yl)-2-oxoacetic acid is CC1(O)C=C2CNCC(C(=O)C(=O)O)(C2)C1.
What is the InChIKey of 2-(7-hydroxy-7-methyl-3-azabicyclo[3.3.1]non-5-en-1-yl)-2-oxoacetic acid?
The InChIKey is ZCGCNECGUIZWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-10(16)2-7-3-11(5-10,6-12-4-7)8(13)9(14)15/h2,12,16H,3-6H2,1H3,(H,14,15).
What are the key properties of 2-(7-hydroxy-7-methyl-3-azabicyclo[3.3.1]non-5-en-1-yl)-2-oxoacetic acid?
2-(7-hydroxy-7-methyl-3-azabicyclo[3.3.1]non-5-en-1-yl)-2-oxoacetic acid has a molecular weight of 225.24 g/mol, XLogP of -0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-7-methyl-3-azabicyclo[3.3.1]non-5-en-1-yl)-2-oxoacetic acid is sourced from PubChem (CID 149475750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).