[2-[2-(tert-butylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate

C12H17FNO5P — CID 167060881

IUPAC[2-[2-(tert-butylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
SMILESCC(C)(C)NC(=O)C(F)c1ccccc1OP(=O)(O)O
InChIInChI=1S/C12H17FNO5P/c1-12(2,3)14-11(15)10(13)8-6-4-5-7-9(8)19-20(16,17)18/h4-7,10H,1-3H3,(H,14,15)(H2,16,17,18)
InChIKeyWOFHXGMTGBZGRQ-UHFFFAOYSA-N
MW305.24 g/mol
LogP2.08
Rot. Bonds4

About [2-[2-(tert-butylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate

[2-[2-(tert-butylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate (PubChem CID 167060881) has the molecular formula C12H17FNO5P and a molecular weight of 305.24 g/mol. Its IUPAC name is [2-[2-(tert-butylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[2-(tert-butylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
PubChem CID167060881
Molecular FormulaC12H17FNO5P
Molecular Weight305.24 g/mol
Exact Mass305.08
IUPAC Name[2-[2-(tert-butylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
SMILESCC(C)(C)NC(=O)C(F)c1ccccc1OP(=O)(O)O
InChIInChI=1S/C12H17FNO5P/c1-12(2,3)14-11(15)10(13)8-6-4-5-7-9(8)19-20(16,17)18/h4-7,10H,1-3H3,(H,14,15)(H2,16,17,18)
InChIKeyWOFHXGMTGBZGRQ-UHFFFAOYSA-N
XLogP2.08
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[[4-(tert-butylamino)-2,4-dimethylpentan-2-yl]amino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
CID 138717532
[2-[1-fluoro-2-(methylamino)-2-oxoethyl]phenyl] dihydrogen phosphate
CID 138717416
[2-[1-fluoro-2-oxo-2-(propylamino)ethyl]phenyl] dihydrogen phosphate
CID 158731813
[2-(1-fluoro-6,6-dimethyl-2-oxoheptyl)phenyl] dihydrogen phosphate
CID 147919149
[2-(difluoromethyl)phenyl] dihydrogen phosphate
CID 69493795
N-tert-butyl-2-chloro-2-(2-methoxyphenyl)acetamide
CID 62224063
(2-fluorosulfonylphenyl) dihydrogen phosphate
CID 175215288
N-tert-butyl-2-[1-(2,3-difluorophenyl)ethylamino]propanamide
CID 103878479
(2-sulfamoylphenyl) dihydrogen phosphate
CID 154197376
(3-fluoro-2-methylphenyl) dihydrogen phosphate
CID 122607374
(2S)-N-tert-butyl-2-(2-methoxyphenyl)sulfanylpropanamide
CID 94214605
2-[2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid
CID 80741308

Frequently Asked Questions

What is the IUPAC name of [2-[2-(tert-butylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate?
The IUPAC name of [2-[2-(tert-butylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate (CID 167060881) is [2-[2-(tert-butylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-[2-(tert-butylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [2-[2-(tert-butylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate is CC(C)(C)NC(=O)C(F)c1ccccc1OP(=O)(O)O.
What is the InChIKey of [2-[2-(tert-butylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate?
The InChIKey is WOFHXGMTGBZGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FNO5P/c1-12(2,3)14-11(15)10(13)8-6-4-5-7-9(8)19-20(16,17)18/h4-7,10H,1-3H3,(H,14,15)(H2,16,17,18).
What are the key properties of [2-[2-(tert-butylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate?
[2-[2-(tert-butylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate has a molecular weight of 305.24 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(tert-butylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 167060881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).