3,3-dimethyl-2-(piperidin-1-ylcarbamoyl)butanoic acid

C12H22N2O3 — CID 116537409

IUPAC3,3-dimethyl-2-(piperidin-1-ylcarbamoyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)NN1CCCCC1
InChIInChI=1S/C12H22N2O3/c1-12(2,3)9(11(16)17)10(15)13-14-7-5-4-6-8-14/h9H,4-8H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyWDWKQMGDADYHDO-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.25
Rot. Bonds3

About 3,3-dimethyl-2-(piperidin-1-ylcarbamoyl)butanoic acid

3,3-dimethyl-2-(piperidin-1-ylcarbamoyl)butanoic acid (PubChem CID 116537409) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3,3-dimethyl-2-(piperidin-1-ylcarbamoyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(piperidin-1-ylcarbamoyl)butanoic acid
PubChem CID116537409
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3,3-dimethyl-2-(piperidin-1-ylcarbamoyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)NN1CCCCC1
InChIInChI=1S/C12H22N2O3/c1-12(2,3)9(11(16)17)10(15)13-14-7-5-4-6-8-14/h9H,4-8H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyWDWKQMGDADYHDO-UHFFFAOYSA-N
XLogP1.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.25
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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Related Compounds

2-(hydroxymethyl)-3,3-dimethyl-N-piperidin-1-ylbutanamide
CID 58171914
1-Tert-butyl-3-oxodiazinane-4-carboxylic acid
CID 21859367
1-[(2,6-Dimethylpiperidin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 83022861
2,2-Dimethyl-3-oxo-3-(piperidin-1-ylamino)propanoic acid
CID 83023031
1-(Piperidin-1-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 83023113
1-(Piperidin-1-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 83023547
2-[(2,6-Dimethylpiperidin-1-yl)carbamoyl]-3,3-dimethylbutanoic acid
CID 113534236
2-Methyl-3-oxo-3-(piperidin-1-ylamino)propanoic acid
CID 114898892
3-[(2,6-Dimethylpiperidin-1-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114898893
2-(Dimethylaminocarbamoyl)-3,3-dimethylbutanoic acid
CID 116537408
3,3-Dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid
CID 116537410
Ethyl 3,3-dimethyl-2-(piperidin-1-ylcarbamoyl)butanoate
CID 116538244

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(piperidin-1-ylcarbamoyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(piperidin-1-ylcarbamoyl)butanoic acid (CID 116537409) is 3,3-dimethyl-2-(piperidin-1-ylcarbamoyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(piperidin-1-ylcarbamoyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(piperidin-1-ylcarbamoyl)butanoic acid is CC(C)(C)C(C(=O)O)C(=O)NN1CCCCC1.
What is the InChIKey of 3,3-dimethyl-2-(piperidin-1-ylcarbamoyl)butanoic acid?
The InChIKey is WDWKQMGDADYHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,3)9(11(16)17)10(15)13-14-7-5-4-6-8-14/h9H,4-8H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 3,3-dimethyl-2-(piperidin-1-ylcarbamoyl)butanoic acid?
3,3-dimethyl-2-(piperidin-1-ylcarbamoyl)butanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(piperidin-1-ylcarbamoyl)butanoic acid is sourced from PubChem (CID 116537409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).