3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylic acid

C6H9F2NO4 — CID 67230086

IUPAC3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(O)(O)C(F)(F)C1
InChIInChI=1S/C6H9F2NO4/c7-5(8)3-9(4(10)11)2-1-6(5,12)13/h12-13H,1-3H2,(H,10,11)
InChIKeyQWIIISSXXOEMHD-UHFFFAOYSA-N
MW197.14 g/mol
LogP-0.31
Rot. Bonds

About 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylic acid

3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylic acid (PubChem CID 67230086) has the molecular formula C6H9F2NO4 and a molecular weight of 197.14 g/mol. Its IUPAC name is 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylic acid
PubChem CID67230086
Molecular FormulaC6H9F2NO4
Molecular Weight197.14 g/mol
Exact Mass197.05
IUPAC Name3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(O)(O)C(F)(F)C1
InChIInChI=1S/C6H9F2NO4/c7-5(8)3-9(4(10)11)2-1-6(5,12)13/h12-13H,1-3H2,(H,10,11)
InChIKeyQWIIISSXXOEMHD-UHFFFAOYSA-N
XLogP-0.31
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.14
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylic acid?
The IUPAC name of 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylic acid (CID 67230086) is 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylic acid?
The canonical SMILES for 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylic acid is O=C(O)N1CCC(O)(O)C(F)(F)C1.
What is the InChIKey of 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylic acid?
The InChIKey is QWIIISSXXOEMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO4/c7-5(8)3-9(4(10)11)2-1-6(5,12)13/h12-13H,1-3H2,(H,10,11).
What are the key properties of 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylic acid?
3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylic acid has a molecular weight of 197.14 g/mol, XLogP of -0.31, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 67230086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).