1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-4-carboxylic acid

C12H18F4N2O4 — CID 122011921

IUPAC1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCOCC(F)(F)C(F)F)CC1
InChIInChI=1S/C12H18F4N2O4/c13-10(14)12(15,16)7-22-6-3-17-11(21)18-4-1-8(2-5-18)9(19)20/h8,10H,1-7H2,(H,17,21)(H,19,20)
InChIKeyBTDURDHHPBQVSK-UHFFFAOYSA-N
MW330.28 g/mol
LogP1.41
Rot. Bonds7

About 1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-4-carboxylic acid

1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 122011921) has the molecular formula C12H18F4N2O4 and a molecular weight of 330.28 g/mol. Its IUPAC name is 1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID122011921
Molecular FormulaC12H18F4N2O4
Molecular Weight330.28 g/mol
Exact Mass330.12
IUPAC Name1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCOCC(F)(F)C(F)F)CC1
InChIInChI=1S/C12H18F4N2O4/c13-10(14)12(15,16)7-22-6-3-17-11(21)18-4-1-8(2-5-18)9(19)20/h8,10H,1-7H2,(H,17,21)(H,19,20)
InChIKeyBTDURDHHPBQVSK-UHFFFAOYSA-N
XLogP1.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-4-carboxylic acid (CID 122011921) is 1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)NCCOCC(F)(F)C(F)F)CC1.
What is the InChIKey of 1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is BTDURDHHPBQVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4N2O4/c13-10(14)12(15,16)7-22-6-3-17-11(21)18-4-1-8(2-5-18)9(19)20/h8,10H,1-7H2,(H,17,21)(H,19,20).
What are the key properties of 1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-4-carboxylic acid?
1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 330.28 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122011921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).