2-methyl-3-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoic acid

C13H26N2O2 — CID 79414773

IUPAC2-methyl-3-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoic acid
SMILESCNCCC1CCN(C(C)C(C)C(=O)O)CC1
InChIInChI=1S/C13H26N2O2/c1-10(13(16)17)11(2)15-8-5-12(6-9-15)4-7-14-3/h10-12,14H,4-9H2,1-3H3,(H,16,17)
InChIKeyXIMFJQFPDXFRGC-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.42
Rot. Bonds6

About 2-methyl-3-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoic acid

2-methyl-3-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoic acid (PubChem CID 79414773) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-methyl-3-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoic acid
PubChem CID79414773
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name2-methyl-3-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoic acid
SMILESCNCCC1CCN(C(C)C(C)C(=O)O)CC1
InChIInChI=1S/C13H26N2O2/c1-10(13(16)17)11(2)15-8-5-12(6-9-15)4-7-14-3/h10-12,14H,4-9H2,1-3H3,(H,16,17)
InChIKeyXIMFJQFPDXFRGC-UHFFFAOYSA-N
XLogP1.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoic acid?
The IUPAC name of 2-methyl-3-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoic acid (CID 79414773) is 2-methyl-3-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for 2-methyl-3-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoic acid is CNCCC1CCN(C(C)C(C)C(=O)O)CC1.
What is the InChIKey of 2-methyl-3-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoic acid?
The InChIKey is XIMFJQFPDXFRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-10(13(16)17)11(2)15-8-5-12(6-9-15)4-7-14-3/h10-12,14H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-3-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoic acid?
2-methyl-3-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoic acid has a molecular weight of 242.36 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[2-(methylamino)ethyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 79414773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).