ethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate

C9H17FNO2+ — CID 149478252

IUPACethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)C1(CF)CCC[NH2+]C1
InChIInChI=1S/C9H16FNO2/c1-2-13-8(12)9(6-10)4-3-5-11-7-9/h11H,2-7H2,1H3/p+1
InChIKeyZCSSUJCFUKVCSN-UHFFFAOYSA-O
MW190.24 g/mol
LogP-0.14
Rot. Bonds3

About ethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate

ethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate (PubChem CID 149478252) has the molecular formula C9H17FNO2+ and a molecular weight of 190.24 g/mol. Its IUPAC name is ethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate
PubChem CID149478252
Molecular FormulaC9H17FNO2+
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Nameethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)C1(CF)CCC[NH2+]C1
InChIInChI=1S/C9H16FNO2/c1-2-13-8(12)9(6-10)4-3-5-11-7-9/h11H,2-7H2,1H3/p+1
InChIKeyZCSSUJCFUKVCSN-UHFFFAOYSA-O
XLogP-0.14
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate (CID 149478252) is ethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate is CCOC(=O)C1(CF)CCC[NH2+]C1.
What is the InChIKey of ethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate?
The InChIKey is ZCSSUJCFUKVCSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16FNO2/c1-2-13-8(12)9(6-10)4-3-5-11-7-9/h11H,2-7H2,1H3/p+1.
What are the key properties of ethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate?
ethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate has a molecular weight of 190.24 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(fluoromethyl)piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 149478252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).