2-methyl-2-piperidin-1-ium-1-ylpropanoate

C9H17NO2 — CID 42177934

IUPAC2-methyl-2-piperidin-1-ium-1-ylpropanoate
SMILESCC(C)(C(=O)[O-])[NH+]1CCCCC1
InChIInChI=1S/C9H17NO2/c1-9(2,8(11)12)10-6-4-3-5-7-10/h3-7H2,1-2H3,(H,11,12)
InChIKeyHGQPYEFYBJOTTF-UHFFFAOYSA-N
MW171.24 g/mol
LogP-1.42
Rot. Bonds2

About 2-methyl-2-piperidin-1-ium-1-ylpropanoate

2-methyl-2-piperidin-1-ium-1-ylpropanoate (PubChem CID 42177934) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-methyl-2-piperidin-1-ium-1-ylpropanoate.

Molecular Properties

Compound Name2-methyl-2-piperidin-1-ium-1-ylpropanoate
PubChem CID42177934
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-methyl-2-piperidin-1-ium-1-ylpropanoate
SMILESCC(C)(C(=O)[O-])[NH+]1CCCCC1
InChIInChI=1S/C9H17NO2/c1-9(2,8(11)12)10-6-4-3-5-7-10/h3-7H2,1-2H3,(H,11,12)
InChIKeyHGQPYEFYBJOTTF-UHFFFAOYSA-N
XLogP-1.42
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-piperidin-1-ium-1-ylpropanoate?
The IUPAC name of 2-methyl-2-piperidin-1-ium-1-ylpropanoate (CID 42177934) is 2-methyl-2-piperidin-1-ium-1-ylpropanoate.
What is the SMILES notation for 2-methyl-2-piperidin-1-ium-1-ylpropanoate?
The canonical SMILES for 2-methyl-2-piperidin-1-ium-1-ylpropanoate is CC(C)(C(=O)[O-])[NH+]1CCCCC1.
What is the InChIKey of 2-methyl-2-piperidin-1-ium-1-ylpropanoate?
The InChIKey is HGQPYEFYBJOTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2,8(11)12)10-6-4-3-5-7-10/h3-7H2,1-2H3,(H,11,12).
What are the key properties of 2-methyl-2-piperidin-1-ium-1-ylpropanoate?
2-methyl-2-piperidin-1-ium-1-ylpropanoate has a molecular weight of 171.24 g/mol, XLogP of -1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-piperidin-1-ium-1-ylpropanoate is sourced from PubChem (CID 42177934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).