3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid

C13H24N2O3 — CID 110837306

IUPAC3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)C1CCCN(C)C1
InChIInChI=1S/C13H24N2O3/c1-9(2)11(13(17)18)15(4)12(16)10-6-5-7-14(3)8-10/h9-11H,5-8H2,1-4H3,(H,17,18)
InChIKeyMHOQRNHWVNGBSL-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.90
Rot. Bonds4

About 3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid

3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid (PubChem CID 110837306) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid
PubChem CID110837306
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)C1CCCN(C)C1
InChIInChI=1S/C13H24N2O3/c1-9(2)11(13(17)18)15(4)12(16)10-6-5-7-14(3)8-10/h9-11H,5-8H2,1-4H3,(H,17,18)
InChIKeyMHOQRNHWVNGBSL-UHFFFAOYSA-N
XLogP0.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(difluoromethyl)-N,1-dimethylpyrrolidine-3-carboxamide
CID 171516608
3-[methyl-(1-methylpiperidine-3-carbonyl)amino]propanoic acid
CID 110837310
(2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid
CID 175380989
(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid
CID 167483949
(3S)-1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 67923100
1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 12514711
3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid
CID 154959793
N-(2,2-dimethylpropyl)-1-methyl-N-propan-2-ylpiperidine-3-carboxamide
CID 23588525
N-methyl-N,1-di(propan-2-yl)piperidine-3-carboxamide
CID 153039047
N-(4-cyanocyclohexyl)-N,1-dimethylpiperidine-3-carboxamide
CID 116817089
(2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid
CID 178019993
2-[methyl-[2-(1-methylpiperidin-3-yl)acetyl]amino]propanoic acid
CID 110837525

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid (CID 110837306) is 3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid is CC(C)C(C(=O)O)N(C)C(=O)C1CCCN(C)C1.
What is the InChIKey of 3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid?
The InChIKey is MHOQRNHWVNGBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(2)11(13(17)18)15(4)12(16)10-6-5-7-14(3)8-10/h9-11H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid?
3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 110837306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).