2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid

C10H13NO5 — CID 66166497

IUPAC2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid
SMILESCC1(C)C2C(=O)N(C(CO)C(=O)O)C(=O)C21
InChIInChI=1S/C10H13NO5/c1-10(2)5-6(10)8(14)11(7(5)13)4(3-12)9(15)16/h4-6,12H,3H2,1-2H3,(H,15,16)
InChIKeySLGQNJSULPIHQQ-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.93
Rot. Bonds3

About 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid

2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid (PubChem CID 66166497) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid
PubChem CID66166497
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid
SMILESCC1(C)C2C(=O)N(C(CO)C(=O)O)C(=O)C21
InChIInChI=1S/C10H13NO5/c1-10(2)5-6(10)8(14)11(7(5)13)4(3-12)9(15)16/h4-6,12H,3H2,1-2H3,(H,15,16)
InChIKeySLGQNJSULPIHQQ-UHFFFAOYSA-N
XLogP-0.93
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid?
The IUPAC name of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid (CID 66166497) is 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid.
What is the SMILES notation for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid?
The canonical SMILES for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid is CC1(C)C2C(=O)N(C(CO)C(=O)O)C(=O)C21.
What is the InChIKey of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid?
The InChIKey is SLGQNJSULPIHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-10(2)5-6(10)8(14)11(7(5)13)4(3-12)9(15)16/h4-6,12H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid?
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid is sourced from PubChem (CID 66166497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).