2-methyl-3-piperidin-1-ium-1-ylpropanoic acid chloride

C9H18ClNO2 — CID 44666541

IUPAC2-methyl-3-piperidin-1-ium-1-ylpropanoic acid chloride
SMILESCC(C[NH+]1CCCCC1)C(=O)O.[Cl-]
InChIInChI=1S/C9H17NO2.ClH/c1-8(9(11)12)7-10-5-3-2-4-6-10;/h8H,2-7H2,1H3,(H,11,12);1H
InChIKeyWZSNWDHCCPBNSN-UHFFFAOYSA-N
MW207.70 g/mol
LogP-3.22
Rot. Bonds3

About 2-methyl-3-piperidin-1-ium-1-ylpropanoic acid chloride

2-methyl-3-piperidin-1-ium-1-ylpropanoic acid chloride (PubChem CID 44666541) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is 2-methyl-3-piperidin-1-ium-1-ylpropanoic acid chloride.

Molecular Properties

Compound Name2-methyl-3-piperidin-1-ium-1-ylpropanoic acid chloride
PubChem CID44666541
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Name2-methyl-3-piperidin-1-ium-1-ylpropanoic acid chloride
SMILESCC(C[NH+]1CCCCC1)C(=O)O.[Cl-]
InChIInChI=1S/C9H17NO2.ClH/c1-8(9(11)12)7-10-5-3-2-4-6-10;/h8H,2-7H2,1H3,(H,11,12);1H
InChIKeyWZSNWDHCCPBNSN-UHFFFAOYSA-N
XLogP-3.22
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 5-3.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-piperidin-1-ium-1-ylpropanoic acid chloride?
The IUPAC name of 2-methyl-3-piperidin-1-ium-1-ylpropanoic acid chloride (CID 44666541) is 2-methyl-3-piperidin-1-ium-1-ylpropanoic acid chloride.
What is the SMILES notation for 2-methyl-3-piperidin-1-ium-1-ylpropanoic acid chloride?
The canonical SMILES for 2-methyl-3-piperidin-1-ium-1-ylpropanoic acid chloride is CC(C[NH+]1CCCCC1)C(=O)O.[Cl-].
What is the InChIKey of 2-methyl-3-piperidin-1-ium-1-ylpropanoic acid chloride?
The InChIKey is WZSNWDHCCPBNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.ClH/c1-8(9(11)12)7-10-5-3-2-4-6-10;/h8H,2-7H2,1H3,(H,11,12);1H.
What are the key properties of 2-methyl-3-piperidin-1-ium-1-ylpropanoic acid chloride?
2-methyl-3-piperidin-1-ium-1-ylpropanoic acid chloride has a molecular weight of 207.70 g/mol, XLogP of -3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-piperidin-1-ium-1-ylpropanoic acid chloride is sourced from PubChem (CID 44666541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).