2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-2-methylbutanoic acid

C13H25NO3 — CID 102967441

IUPAC2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(CN1CCC(C)C(OC)C1)C(=O)O
InChIInChI=1S/C13H25NO3/c1-5-13(3,12(15)16)9-14-7-6-10(2)11(8-14)17-4/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyADSIWZIMGYEGFD-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.84
Rot. Bonds5

About 2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-2-methylbutanoic acid

2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-2-methylbutanoic acid (PubChem CID 102967441) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-2-methylbutanoic acid
PubChem CID102967441
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(CN1CCC(C)C(OC)C1)C(=O)O
InChIInChI=1S/C13H25NO3/c1-5-13(3,12(15)16)9-14-7-6-10(2)11(8-14)17-4/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyADSIWZIMGYEGFD-UHFFFAOYSA-N
XLogP1.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-2-methylbutanoic acid (CID 102967441) is 2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-2-methylbutanoic acid is CCC(C)(CN1CCC(C)C(OC)C1)C(=O)O.
What is the InChIKey of 2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-2-methylbutanoic acid?
The InChIKey is ADSIWZIMGYEGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-13(3,12(15)16)9-14-7-6-10(2)11(8-14)17-4/h10-11H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-2-methylbutanoic acid?
2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-2-methylbutanoic acid has a molecular weight of 243.35 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-2-methylbutanoic acid is sourced from PubChem (CID 102967441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).