2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid

C12H22N2O3 — CID 82820537

IUPAC2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid
SMILESCN1CCCC(N(C)C(=O)C(C)(C)C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-12(2,11(16)17)10(15)14(4)9-6-5-7-13(3)8-9/h9H,5-8H2,1-4H3,(H,16,17)
InChIKeyMQOPOGWUVITTAF-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.65
Rot. Bonds3

About 2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid

2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid (PubChem CID 82820537) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid
PubChem CID82820537
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid
SMILESCN1CCCC(N(C)C(=O)C(C)(C)C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-12(2,11(16)17)10(15)14(4)9-6-5-7-13(3)8-9/h9H,5-8H2,1-4H3,(H,16,17)
InChIKeyMQOPOGWUVITTAF-UHFFFAOYSA-N
XLogP0.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N,2-dimethyl-N-(1-methylpiperidin-3-yl)propanamide
CID 114328609
3-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)-3-sulfanylidenepropanamide
CID 55084851
methyl 2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoate
CID 115174806
4-amino-N,2,2-trimethyl-N-(1-methylpiperidin-3-yl)butanamide
CID 115156994
1-methyl-1-(1-methylpiperidin-3-yl)urea
CID 62546065
N-methyl-N-(1-methylpiperidin-3-yl)-2-oxopropanamide
CID 115175567
2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978705
2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid
CID 115165054
2-methyl-2-[[methyl-(1-methylpiperidin-3-yl)carbamoyl]amino]pentanoic acid
CID 62547381
2-ethyl-2-[[methyl-(1-methylpiperidin-3-yl)carbamoyl]amino]butanoic acid
CID 79804578
2-amino-N-methyl-N-[(3S)-1-methylpiperidin-3-yl]acetamide
CID 66565804
2-cyano-N,2-dimethyl-N-(1-methylpyrrolidin-3-yl)propanamide
CID 115175075

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid (CID 82820537) is 2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid is CN1CCCC(N(C)C(=O)C(C)(C)C(=O)O)C1.
What is the InChIKey of 2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid?
The InChIKey is MQOPOGWUVITTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,11(16)17)10(15)14(4)9-6-5-7-13(3)8-9/h9H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid?
2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 82820537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).