2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid

C11H19NO3 — CID 82812943

IUPAC2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid
SMILESCC1CCCN(C(=O)C(C)(C)C(=O)O)C1
InChIInChI=1S/C11H19NO3/c1-8-5-4-6-12(7-8)9(13)11(2,3)10(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyPXKDOQSPKOTBQH-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.36
Rot. Bonds2

About 2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid

2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid (PubChem CID 82812943) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid
PubChem CID82812943
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid
SMILESCC1CCCN(C(=O)C(C)(C)C(=O)O)C1
InChIInChI=1S/C11H19NO3/c1-8-5-4-6-12(7-8)9(13)11(2,3)10(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyPXKDOQSPKOTBQH-UHFFFAOYSA-N
XLogP1.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 40543342
2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanoic acid
CID 82813575
2-amino-2-methyl-1-(3-methylpiperidin-1-yl)propan-1-one;hydrochloride
CID 53409021
2-methyl-2-(methylamino)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 62836548
3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821760
3-methylpiperidine-1-carboxylic acid
CID 22047728
3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821966
1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione
CID 108964806
2,2-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropanoic acid
CID 90327802
1-(3,5-dimethylpiperidin-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
CID 108520535
3,3-difluoro-2,2-dimethyl-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 100617212
2-amino-2-methyl-1-(3-methylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 119671353

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid (CID 82812943) is 2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid is CC1CCCN(C(=O)C(C)(C)C(=O)O)C1.
What is the InChIKey of 2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid?
The InChIKey is PXKDOQSPKOTBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8-5-4-6-12(7-8)9(13)11(2,3)10(14)15/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid?
2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid is sourced from PubChem (CID 82812943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).