3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid

C13H24N2O3 — CID 79201596

IUPAC3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid
SMILESCNCC(C)C(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C13H24N2O3/c1-10(8-14-2)13(18)15-7-3-4-11(9-15)5-6-12(16)17/h10-11,14H,3-9H2,1-2H3,(H,16,17)
InChIKeyXXWNZTPQMSARBT-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.95
Rot. Bonds6

About 3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid

3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid (PubChem CID 79201596) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid
PubChem CID79201596
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid
SMILESCNCC(C)C(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C13H24N2O3/c1-10(8-14-2)13(18)15-7-3-4-11(9-15)5-6-12(16)17/h10-11,14H,3-9H2,1-2H3,(H,16,17)
InChIKeyXXWNZTPQMSARBT-UHFFFAOYSA-N
XLogP0.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3-amino-2-methylpropanoyl)piperidin-3-yl]propanoic acid
CID 62669121
1-[3-(methoxymethyl)piperidin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 103810683
3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid
CID 124683470
3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid
CID 124686743
2-methyl-3-(methylamino)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119858297
3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]propanoic acid
CID 63959654
3-[(3R)-1-[(2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid
CID 124691233
2-methyl-3-(methylamino)-1-[3-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119781918
2-methyl-3-(methylamino)-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 119894722
3-[1-(hexan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid
CID 62199708
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid
CID 120689656

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid (CID 79201596) is 3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid is CNCC(C)C(=O)N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is XXWNZTPQMSARBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10(8-14-2)13(18)15-7-3-4-11(9-15)5-6-12(16)17/h10-11,14H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid?
3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 79201596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).