3-[(2,2-dimethylcyclobutyl)amino]-2,3-dioxopropanoic acid

C9H13NO4 — CID 131134204

IUPAC3-[(2,2-dimethylcyclobutyl)amino]-2,3-dioxopropanoic acid
SMILESCC1(C)CCC1NC(=O)C(=O)C(=O)O
InChIInChI=1S/C9H13NO4/c1-9(2)4-3-5(9)10-7(12)6(11)8(13)14/h5H,3-4H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyPZBIZEKXCGTTCO-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.06
Rot. Bonds3

About 3-[(2,2-dimethylcyclobutyl)amino]-2,3-dioxopropanoic acid

3-[(2,2-dimethylcyclobutyl)amino]-2,3-dioxopropanoic acid (PubChem CID 131134204) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-[(2,2-dimethylcyclobutyl)amino]-2,3-dioxopropanoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethylcyclobutyl)amino]-2,3-dioxopropanoic acid
PubChem CID131134204
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name3-[(2,2-dimethylcyclobutyl)amino]-2,3-dioxopropanoic acid
SMILESCC1(C)CCC1NC(=O)C(=O)C(=O)O
InChIInChI=1S/C9H13NO4/c1-9(2)4-3-5(9)10-7(12)6(11)8(13)14/h5H,3-4H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyPZBIZEKXCGTTCO-UHFFFAOYSA-N
XLogP-0.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylcyclobutyl)amino]-2,3-dioxopropanoic acid?
The IUPAC name of 3-[(2,2-dimethylcyclobutyl)amino]-2,3-dioxopropanoic acid (CID 131134204) is 3-[(2,2-dimethylcyclobutyl)amino]-2,3-dioxopropanoic acid.
What is the SMILES notation for 3-[(2,2-dimethylcyclobutyl)amino]-2,3-dioxopropanoic acid?
The canonical SMILES for 3-[(2,2-dimethylcyclobutyl)amino]-2,3-dioxopropanoic acid is CC1(C)CCC1NC(=O)C(=O)C(=O)O.
What is the InChIKey of 3-[(2,2-dimethylcyclobutyl)amino]-2,3-dioxopropanoic acid?
The InChIKey is PZBIZEKXCGTTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-9(2)4-3-5(9)10-7(12)6(11)8(13)14/h5H,3-4H2,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 3-[(2,2-dimethylcyclobutyl)amino]-2,3-dioxopropanoic acid?
3-[(2,2-dimethylcyclobutyl)amino]-2,3-dioxopropanoic acid has a molecular weight of 199.21 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylcyclobutyl)amino]-2,3-dioxopropanoic acid is sourced from PubChem (CID 131134204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).