4-(3,3,3-trifluoro-2-hydroxypropoxy)piperidine-1-carboxylic acid

C9H14F3NO4 — CID 123845382

IUPAC4-(3,3,3-trifluoro-2-hydroxypropoxy)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(OCC(O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO4/c10-9(11,12)7(14)5-17-6-1-3-13(4-2-6)8(15)16/h6-7,14H,1-5H2,(H,15,16)
InChIKeyHBQBKPZVJPVGQB-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.07
Rot. Bonds3

About 4-(3,3,3-trifluoro-2-hydroxypropoxy)piperidine-1-carboxylic acid

4-(3,3,3-trifluoro-2-hydroxypropoxy)piperidine-1-carboxylic acid (PubChem CID 123845382) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 4-(3,3,3-trifluoro-2-hydroxypropoxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,3,3-trifluoro-2-hydroxypropoxy)piperidine-1-carboxylic acid
PubChem CID123845382
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name4-(3,3,3-trifluoro-2-hydroxypropoxy)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(OCC(O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO4/c10-9(11,12)7(14)5-17-6-1-3-13(4-2-6)8(15)16/h6-7,14H,1-5H2,(H,15,16)
InChIKeyHBQBKPZVJPVGQB-UHFFFAOYSA-N
XLogP1.07
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoro-2-hydroxypropoxy)piperidine-1-carboxylic acid?
The IUPAC name of 4-(3,3,3-trifluoro-2-hydroxypropoxy)piperidine-1-carboxylic acid (CID 123845382) is 4-(3,3,3-trifluoro-2-hydroxypropoxy)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3,3,3-trifluoro-2-hydroxypropoxy)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3,3,3-trifluoro-2-hydroxypropoxy)piperidine-1-carboxylic acid is O=C(O)N1CCC(OCC(O)C(F)(F)F)CC1.
What is the InChIKey of 4-(3,3,3-trifluoro-2-hydroxypropoxy)piperidine-1-carboxylic acid?
The InChIKey is HBQBKPZVJPVGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c10-9(11,12)7(14)5-17-6-1-3-13(4-2-6)8(15)16/h6-7,14H,1-5H2,(H,15,16).
What are the key properties of 4-(3,3,3-trifluoro-2-hydroxypropoxy)piperidine-1-carboxylic acid?
4-(3,3,3-trifluoro-2-hydroxypropoxy)piperidine-1-carboxylic acid has a molecular weight of 257.21 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoro-2-hydroxypropoxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 123845382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).