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

C13H23NO2 — CID 66047166

IUPAC3-[1-(2-methylidenebutyl)piperidin-2-yl]propanoic acid
SMILESC=C(CC)CN1CCCCC1CCC(=O)O
InChIInChI=1S/C13H23NO2/c1-3-11(2)10-14-9-5-4-6-12(14)7-8-13(15)16/h12H,2-10H2,1H3,(H,15,16)
InChIKeyBAZZKQZEXBTFLZ-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.67
Rot. Bonds6

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

3-[1-(2-methylidenebutyl)piperidin-2-yl]propanoic acid (PubChem CID 66047166) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-[1-(2-methylidenebutyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-methylidenebutyl)piperidin-2-yl]propanoic acid
PubChem CID66047166
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name3-[1-(2-methylidenebutyl)piperidin-2-yl]propanoic acid
SMILESC=C(CC)CN1CCCCC1CCC(=O)O
InChIInChI=1S/C13H23NO2/c1-3-11(2)10-14-9-5-4-6-12(14)7-8-13(15)16/h12H,2-10H2,1H3,(H,15,16)
InChIKeyBAZZKQZEXBTFLZ-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylidenebutyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-methylidenebutyl)piperidin-2-yl]propanoic acid (CID 66047166) is 3-[1-(2-methylidenebutyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-methylidenebutyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-methylidenebutyl)piperidin-2-yl]propanoic acid is C=C(CC)CN1CCCCC1CCC(=O)O.
What is the InChIKey of 3-[1-(2-methylidenebutyl)piperidin-2-yl]propanoic acid?
The InChIKey is BAZZKQZEXBTFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-11(2)10-14-9-5-4-6-12(14)7-8-13(15)16/h12H,2-10H2,1H3,(H,15,16).
What are the key properties of 3-[1-(2-methylidenebutyl)piperidin-2-yl]propanoic acid?
3-[1-(2-methylidenebutyl)piperidin-2-yl]propanoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylidenebutyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 66047166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).