propyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate

C17H27FNO4P — CID 176768681

IUPACpropyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate
SMILESCCCOC(=O)C(C)NP(=O)(Oc1ccccc1)C(F)C(C)(C)C
InChIInChI=1S/C17H27FNO4P/c1-6-12-22-15(20)13(2)19-24(21,16(18)17(3,4)5)23-14-10-8-7-9-11-14/h7-11,13,16H,6,12H2,1-5H3,(H,19,21)
InChIKeyPFTLAFUEGCPVNS-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.53
Rot. Bonds8

About propyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate

propyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate (PubChem CID 176768681) has the molecular formula C17H27FNO4P and a molecular weight of 359.38 g/mol. Its IUPAC name is propyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate
PubChem CID176768681
Molecular FormulaC17H27FNO4P
Molecular Weight359.38 g/mol
Exact Mass359.17
IUPAC Namepropyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate
SMILESCCCOC(=O)C(C)NP(=O)(Oc1ccccc1)C(F)C(C)(C)C
InChIInChI=1S/C17H27FNO4P/c1-6-12-22-15(20)13(2)19-24(21,16(18)17(3,4)5)23-14-10-8-7-9-11-14/h7-11,13,16H,6,12H2,1-5H3,(H,19,21)
InChIKeyPFTLAFUEGCPVNS-UHFFFAOYSA-N
XLogP4.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
CID 122527443
5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 176805463
propyl 2-[[1-fluoroethyl(phenoxy)phosphoryl]amino]acetate
CID 169218939
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
(2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 176805420
heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741486
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
3,3-dimethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 166914050
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 72578666
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate
CID 168980589

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate (CID 176768681) is propyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate is CCCOC(=O)C(C)NP(=O)(Oc1ccccc1)C(F)C(C)(C)C.
What is the InChIKey of propyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is PFTLAFUEGCPVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FNO4P/c1-6-12-22-15(20)13(2)19-24(21,16(18)17(3,4)5)23-14-10-8-7-9-11-14/h7-11,13,16H,6,12H2,1-5H3,(H,19,21).
What are the key properties of propyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate?
propyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 359.38 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 176768681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).