2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid

C12H22N2O3 — CID 115165054

IUPAC2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid
SMILESCC(CC(=O)N(C)C1CCCN(C)C1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-9(12(16)17)7-11(15)14(3)10-5-4-6-13(2)8-10/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyTXSYDDPMAYLUAA-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.65
Rot. Bonds4

About 2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid

2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid (PubChem CID 115165054) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid
PubChem CID115165054
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid
SMILESCC(CC(=O)N(C)C1CCCN(C)C1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-9(12(16)17)7-11(15)14(3)10-5-4-6-13(2)8-10/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyTXSYDDPMAYLUAA-UHFFFAOYSA-N
XLogP0.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

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Related Compounds

2-amino-N-methyl-N-[(3S)-1-methylpiperidin-3-yl]acetamide
CID 66565804
(2S)-4-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)carbamoyl]amino]butanoic acid
CID 107827541
(2R)-4-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)carbamoyl]amino]butanoic acid
CID 107827539
2-(azetidin-3-yl)-N-methyl-N-(1-methylpiperidin-3-yl)acetamide
CID 64610616
2,2-dimethyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-3-oxopropanoic acid
CID 82820537
1-methyl-1-(1-methylpiperidin-3-yl)urea
CID 62546065
2-[4-(aminomethyl)cyclohexyl]-N-methyl-N-(1-methylpiperidin-3-yl)acetamide
CID 63613912
5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)pentanamide
CID 62546411
2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]butanedioic acid
CID 115144584
N-methyl-N-(1-methylpiperidin-3-yl)-2-oxopropanamide
CID 115175567
3-cyclopropyl-3-[[methyl-(1-methylpiperidin-3-yl)carbamoyl]amino]propanoic acid
CID 82002419
2-[methyl-[2-(1-methylpiperidin-3-yl)acetyl]amino]propanoic acid
CID 110837525

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid (CID 115165054) is 2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid is CC(CC(=O)N(C)C1CCCN(C)C1)C(=O)O.
What is the InChIKey of 2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid?
The InChIKey is TXSYDDPMAYLUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(12(16)17)7-11(15)14(3)10-5-4-6-13(2)8-10/h9-10H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid?
2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 115165054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).