ethyl 4-fluoropiperidin-1-ium-4-carboxylate

C8H15FNO2+ — CID 59128751

IUPACethyl 4-fluoropiperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1(F)CC[NH2+]CC1
InChIInChI=1S/C8H14FNO2/c1-2-12-7(11)8(9)3-5-10-6-4-8/h10H,2-6H2,1H3/p+1
InChIKeyIRHZQIJIMBFMKC-UHFFFAOYSA-O
MW176.21 g/mol
LogP-0.38
Rot. Bonds2

About ethyl 4-fluoropiperidin-1-ium-4-carboxylate

ethyl 4-fluoropiperidin-1-ium-4-carboxylate (PubChem CID 59128751) has the molecular formula C8H15FNO2+ and a molecular weight of 176.21 g/mol. Its IUPAC name is ethyl 4-fluoropiperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoropiperidin-1-ium-4-carboxylate
PubChem CID59128751
Molecular FormulaC8H15FNO2+
Molecular Weight176.21 g/mol
Exact Mass176.11
IUPAC Nameethyl 4-fluoropiperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1(F)CC[NH2+]CC1
InChIInChI=1S/C8H14FNO2/c1-2-12-7(11)8(9)3-5-10-6-4-8/h10H,2-6H2,1H3/p+1
InChIKeyIRHZQIJIMBFMKC-UHFFFAOYSA-O
XLogP-0.38
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoropiperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 4-fluoropiperidin-1-ium-4-carboxylate (CID 59128751) is ethyl 4-fluoropiperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 4-fluoropiperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 4-fluoropiperidin-1-ium-4-carboxylate is CCOC(=O)C1(F)CC[NH2+]CC1.
What is the InChIKey of ethyl 4-fluoropiperidin-1-ium-4-carboxylate?
The InChIKey is IRHZQIJIMBFMKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14FNO2/c1-2-12-7(11)8(9)3-5-10-6-4-8/h10H,2-6H2,1H3/p+1.
What are the key properties of ethyl 4-fluoropiperidin-1-ium-4-carboxylate?
ethyl 4-fluoropiperidin-1-ium-4-carboxylate has a molecular weight of 176.21 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoropiperidin-1-ium-4-carboxylate is sourced from PubChem (CID 59128751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).