2-[4-(3-methylbutoxy)piperidin-1-yl]propanoic acid

C13H25NO3 — CID 119134737

IUPAC2-[4-(3-methylbutoxy)piperidin-1-yl]propanoic acid
SMILESCC(C)CCOC1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C13H25NO3/c1-10(2)6-9-17-12-4-7-14(8-5-12)11(3)13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyFVQXIGNVMPCFEF-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.99
Rot. Bonds6

About 2-[4-(3-methylbutoxy)piperidin-1-yl]propanoic acid

2-[4-(3-methylbutoxy)piperidin-1-yl]propanoic acid (PubChem CID 119134737) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[4-(3-methylbutoxy)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-methylbutoxy)piperidin-1-yl]propanoic acid
PubChem CID119134737
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[4-(3-methylbutoxy)piperidin-1-yl]propanoic acid
SMILESCC(C)CCOC1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C13H25NO3/c1-10(2)6-9-17-12-4-7-14(8-5-12)11(3)13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyFVQXIGNVMPCFEF-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbutoxy)piperidin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(3-methylbutoxy)piperidin-1-yl]propanoic acid (CID 119134737) is 2-[4-(3-methylbutoxy)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(3-methylbutoxy)piperidin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(3-methylbutoxy)piperidin-1-yl]propanoic acid is CC(C)CCOC1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4-(3-methylbutoxy)piperidin-1-yl]propanoic acid?
The InChIKey is FVQXIGNVMPCFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-10(2)6-9-17-12-4-7-14(8-5-12)11(3)13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[4-(3-methylbutoxy)piperidin-1-yl]propanoic acid?
2-[4-(3-methylbutoxy)piperidin-1-yl]propanoic acid has a molecular weight of 243.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbutoxy)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 119134737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).