3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid

C11H17NO3 — CID 130964309

IUPAC3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CC2C(C1)C2(C)C
InChIInChI=1S/C11H17NO3/c1-6(10(14)15)9(13)12-4-7-8(5-12)11(7,2)3/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyOZQWZVNWGOMKCY-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.82
Rot. Bonds2

About 3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid

3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid (PubChem CID 130964309) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid
PubChem CID130964309
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CC2C(C1)C2(C)C
InChIInChI=1S/C11H17NO3/c1-6(10(14)15)9(13)12-4-7-8(5-12)11(7,2)3/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyOZQWZVNWGOMKCY-UHFFFAOYSA-N
XLogP0.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid
CID 114898189
3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114898816
3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid
CID 130943626
3-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-phenylpropan-1-one
CID 119804296
2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylethanone
CID 119335411
2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxypropan-1-one
CID 120990934
N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
CID 167094324
1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 167481102
3-[2-(methoxymethyl)-6-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid
CID 122066306
tert-butyl N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167207271
3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid
CID 114898383
cyclopentyl-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 71999144

Frequently Asked Questions

What is the IUPAC name of 3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid (CID 130964309) is 3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1CC2C(C1)C2(C)C.
What is the InChIKey of 3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid?
The InChIKey is OZQWZVNWGOMKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-6(10(14)15)9(13)12-4-7-8(5-12)11(7,2)3/h6-8H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid?
3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid has a molecular weight of 211.26 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 130964309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).