2-(3,3-dimethyl-2-oxobutanoyl)-4-methylpiperidine-2-carboxylic acid

C13H21NO4 — CID 123909575

IUPAC2-(3,3-dimethyl-2-oxobutanoyl)-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCNC(C(=O)O)(C(=O)C(=O)C(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-8-5-6-14-13(7-8,11(17)18)10(16)9(15)12(2,3)4/h8,14H,5-7H2,1-4H3,(H,17,18)
InChIKeyKPEINSLSGUGODO-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.01
Rot. Bonds3

About 2-(3,3-dimethyl-2-oxobutanoyl)-4-methylpiperidine-2-carboxylic acid

2-(3,3-dimethyl-2-oxobutanoyl)-4-methylpiperidine-2-carboxylic acid (PubChem CID 123909575) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutanoyl)-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutanoyl)-4-methylpiperidine-2-carboxylic acid
PubChem CID123909575
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-(3,3-dimethyl-2-oxobutanoyl)-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCNC(C(=O)O)(C(=O)C(=O)C(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-8-5-6-14-13(7-8,11(17)18)10(16)9(15)12(2,3)4/h8,14H,5-7H2,1-4H3,(H,17,18)
InChIKeyKPEINSLSGUGODO-UHFFFAOYSA-N
XLogP1.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 2-(3,3-dimethyl-2-oxobutanoyl)-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutanoyl)-4-methylpiperidine-2-carboxylic acid (CID 123909575) is 2-(3,3-dimethyl-2-oxobutanoyl)-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutanoyl)-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutanoyl)-4-methylpiperidine-2-carboxylic acid is CC1CCNC(C(=O)O)(C(=O)C(=O)C(C)(C)C)C1.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutanoyl)-4-methylpiperidine-2-carboxylic acid?
The InChIKey is KPEINSLSGUGODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8-5-6-14-13(7-8,11(17)18)10(16)9(15)12(2,3)4/h8,14H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 2-(3,3-dimethyl-2-oxobutanoyl)-4-methylpiperidine-2-carboxylic acid?
2-(3,3-dimethyl-2-oxobutanoyl)-4-methylpiperidine-2-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutanoyl)-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 123909575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).