sodium 2-(1-methylpiperidin-3-yl)butanoate

C10H18NNaO2 — CID 155971144

IUPACsodium 2-(1-methylpiperidin-3-yl)butanoate
SMILESCCC(C(=O)[O-])C1CCCN(C)C1.[Na+]
InChIInChI=1S/C10H19NO2.Na/c1-3-9(10(12)13)8-5-4-6-11(2)7-8;/h8-9H,3-7H2,1-2H3,(H,12,13);/q;+1/p-1
InChIKeyUHQDUKZWWYQSGZ-UHFFFAOYSA-M
MW207.25 g/mol
LogP-2.89
Rot. Bonds3

About sodium 2-(1-methylpiperidin-3-yl)butanoate

sodium 2-(1-methylpiperidin-3-yl)butanoate (PubChem CID 155971144) has the molecular formula C10H18NNaO2 and a molecular weight of 207.25 g/mol. Its IUPAC name is sodium 2-(1-methylpiperidin-3-yl)butanoate.

Molecular Properties

Compound Namesodium 2-(1-methylpiperidin-3-yl)butanoate
PubChem CID155971144
Molecular FormulaC10H18NNaO2
Molecular Weight207.25 g/mol
Exact Mass207.12
IUPAC Namesodium 2-(1-methylpiperidin-3-yl)butanoate
SMILESCCC(C(=O)[O-])C1CCCN(C)C1.[Na+]
InChIInChI=1S/C10H19NO2.Na/c1-3-9(10(12)13)8-5-4-6-11(2)7-8;/h8-9H,3-7H2,1-2H3,(H,12,13);/q;+1/p-1
InChIKeyUHQDUKZWWYQSGZ-UHFFFAOYSA-M
XLogP-2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-2.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(1-methylpiperidin-3-yl)butanoate?
The IUPAC name of sodium 2-(1-methylpiperidin-3-yl)butanoate (CID 155971144) is sodium 2-(1-methylpiperidin-3-yl)butanoate.
What is the SMILES notation for sodium 2-(1-methylpiperidin-3-yl)butanoate?
The canonical SMILES for sodium 2-(1-methylpiperidin-3-yl)butanoate is CCC(C(=O)[O-])C1CCCN(C)C1.[Na+].
What is the InChIKey of sodium 2-(1-methylpiperidin-3-yl)butanoate?
The InChIKey is UHQDUKZWWYQSGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19NO2.Na/c1-3-9(10(12)13)8-5-4-6-11(2)7-8;/h8-9H,3-7H2,1-2H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2-(1-methylpiperidin-3-yl)butanoate?
sodium 2-(1-methylpiperidin-3-yl)butanoate has a molecular weight of 207.25 g/mol, XLogP of -2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1-methylpiperidin-3-yl)butanoate is sourced from PubChem (CID 155971144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).