[2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate

C8H14F2NO5P — CID 129256142

IUPAC[2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate
SMILESC[C@H]1CCN(C(=O)COP(=O)(O)O)CC1(F)F
InChIInChI=1S/C8H14F2NO5P/c1-6-2-3-11(5-8(6,9)10)7(12)4-16-17(13,14)15/h6H,2-5H2,1H3,(H2,13,14,15)/t6-/m0/s1
InChIKeyGYNXSNKCBHCAST-LURJTMIESA-N
MW273.17 g/mol
LogP0.60
Rot. Bonds3

About [2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate

[2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate (PubChem CID 129256142) has the molecular formula C8H14F2NO5P and a molecular weight of 273.17 g/mol. Its IUPAC name is [2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate
PubChem CID129256142
Molecular FormulaC8H14F2NO5P
Molecular Weight273.17 g/mol
Exact Mass273.06
IUPAC Name[2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate
SMILESC[C@H]1CCN(C(=O)COP(=O)(O)O)CC1(F)F
InChIInChI=1S/C8H14F2NO5P/c1-6-2-3-11(5-8(6,9)10)7(12)4-16-17(13,14)15/h6H,2-5H2,1H3,(H2,13,14,15)/t6-/m0/s1
InChIKeyGYNXSNKCBHCAST-LURJTMIESA-N
XLogP0.60
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate?
The IUPAC name of [2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate (CID 129256142) is [2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate.
What is the SMILES notation for [2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate?
The canonical SMILES for [2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate is C[C@H]1CCN(C(=O)COP(=O)(O)O)CC1(F)F.
What is the InChIKey of [2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate?
The InChIKey is GYNXSNKCBHCAST-LURJTMIESA-N. The full InChI is InChI=1S/C8H14F2NO5P/c1-6-2-3-11(5-8(6,9)10)7(12)4-16-17(13,14)15/h6H,2-5H2,1H3,(H2,13,14,15)/t6-/m0/s1.
What are the key properties of [2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate?
[2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate has a molecular weight of 273.17 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] dihydrogen phosphate is sourced from PubChem (CID 129256142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).