2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid

C13H22N2O4 — CID 116536501

IUPAC2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C13H22N2O4/c1-13(2,3)9(12(18)19)11(17)15-6-4-8(5-7-15)10(14)16/h8-9H,4-7H2,1-3H3,(H2,14,16)(H,18,19)
InChIKeyHZSOZPQJCSXFIN-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.46
Rot. Bonds3

About 2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid

2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid (PubChem CID 116536501) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid
PubChem CID116536501
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C13H22N2O4/c1-13(2,3)9(12(18)19)11(17)15-6-4-8(5-7-15)10(14)16/h8-9H,4-7H2,1-3H3,(H2,14,16)(H,18,19)
InChIKeyHZSOZPQJCSXFIN-UHFFFAOYSA-N
XLogP0.46
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid (CID 116536501) is 2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of 2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid?
The InChIKey is HZSOZPQJCSXFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-13(2,3)9(12(18)19)11(17)15-6-4-8(5-7-15)10(14)16/h8-9H,4-7H2,1-3H3,(H2,14,16)(H,18,19).
What are the key properties of 2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid?
2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116536501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).