methyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate

C10H18F3O6P — CID 7021217

IUPACmethyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
SMILESCOC(=O)[C@H](OP(=O)(OC(C)C)OC(C)C)C(F)(F)F
InChIInChI=1S/C10H18F3O6P/c1-6(2)17-20(15,18-7(3)4)19-8(9(14)16-5)10(11,12)13/h6-8H,1-5H3/t8-/m0/s1
InChIKeyZDYIYMOKTDFBPT-QMMMGPOBSA-N
MW322.22 g/mol
LogP3.07
Rot. Bonds7

About methyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate

methyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate (PubChem CID 7021217) has the molecular formula C10H18F3O6P and a molecular weight of 322.22 g/mol. Its IUPAC name is methyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
PubChem CID7021217
Molecular FormulaC10H18F3O6P
Molecular Weight322.22 g/mol
Exact Mass322.08
IUPAC Namemethyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
SMILESCOC(=O)[C@H](OP(=O)(OC(C)C)OC(C)C)C(F)(F)F
InChIInChI=1S/C10H18F3O6P/c1-6(2)17-20(15,18-7(3)4)19-8(9(14)16-5)10(11,12)13/h6-8H,1-5H3/t8-/m0/s1
InChIKeyZDYIYMOKTDFBPT-QMMMGPOBSA-N
XLogP3.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
CID 610019
methyl 3,3,3-trifluoro-2-phosphonooxypropanoate
CID 86148946
ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate
CID 7038863
methyl 2-bromo-3,3,3-trifluoropropanoate
CID 2782385
methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate
CID 139604101
[methoxycarbonyloxymethoxy(propan-2-yloxy)phosphoryl]oxymethyl methyl carbonate
CID 122697840
methyl 3,3,3-trifluoro-2-phenoxypropanoate
CID 121000183
methane;methyl dipropan-2-yl phosphate
CID 158565801
difluoro propan-2-yl phosphate
CID 87647761
methyl (2R)-2-amino-3-fluoro-3-methylbutanoate
CID 91978307
butan-2-yl dipropan-2-yl phosphate
CID 71379379
1,3-diaminourea;propan-2-yl dihydrogen phosphate
CID 162135327

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate?
The IUPAC name of methyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate (CID 7021217) is methyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate is COC(=O)[C@H](OP(=O)(OC(C)C)OC(C)C)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate?
The InChIKey is ZDYIYMOKTDFBPT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18F3O6P/c1-6(2)17-20(15,18-7(3)4)19-8(9(14)16-5)10(11,12)13/h6-8H,1-5H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate?
methyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate has a molecular weight of 322.22 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate is sourced from PubChem (CID 7021217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).