[difluoro-[(1R,2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopropyl]methyl] dimethyl phosphate

C13H17F2O5P — CID 102460893

IUPAC[difluoro-[(1R,2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopropyl]methyl] dimethyl phosphate
SMILESCOP(=O)(OC)OC(F)(F)[C@@H]1C[C@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C13H17F2O5P/c1-18-21(17,19-2)20-13(14,15)11-8-10(11)12(16)9-6-4-3-5-7-9/h3-7,10-12,16H,8H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyRRDVYEVNVIJTOH-UTUOFQBUSA-N
MW322.24 g/mol
LogP3.37
Rot. Bonds7

About [difluoro-[(1R,2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopropyl]methyl] dimethyl phosphate

[difluoro-[(1R,2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopropyl]methyl] dimethyl phosphate (PubChem CID 102460893) has the molecular formula C13H17F2O5P and a molecular weight of 322.24 g/mol. Its IUPAC name is [difluoro-[(1R,2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopropyl]methyl] dimethyl phosphate.

Molecular Properties

Compound Name[difluoro-[(1R,2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopropyl]methyl] dimethyl phosphate
PubChem CID102460893
Molecular FormulaC13H17F2O5P
Molecular Weight322.24 g/mol
Exact Mass322.08
IUPAC Name[difluoro-[(1R,2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopropyl]methyl] dimethyl phosphate
SMILESCOP(=O)(OC)OC(F)(F)[C@@H]1C[C@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C13H17F2O5P/c1-18-21(17,19-2)20-13(14,15)11-8-10(11)12(16)9-6-4-3-5-7-9/h3-7,10-12,16H,8H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyRRDVYEVNVIJTOH-UTUOFQBUSA-N
XLogP3.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [difluoro-[(1R,2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopropyl]methyl] dimethyl phosphate?
The IUPAC name of [difluoro-[(1R,2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopropyl]methyl] dimethyl phosphate (CID 102460893) is [difluoro-[(1R,2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopropyl]methyl] dimethyl phosphate.
What is the SMILES notation for [difluoro-[(1R,2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopropyl]methyl] dimethyl phosphate?
The canonical SMILES for [difluoro-[(1R,2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopropyl]methyl] dimethyl phosphate is COP(=O)(OC)OC(F)(F)[C@@H]1C[C@H]1[C@@H](O)c1ccccc1.
What is the InChIKey of [difluoro-[(1R,2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopropyl]methyl] dimethyl phosphate?
The InChIKey is RRDVYEVNVIJTOH-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H17F2O5P/c1-18-21(17,19-2)20-13(14,15)11-8-10(11)12(16)9-6-4-3-5-7-9/h3-7,10-12,16H,8H2,1-2H3/t10-,11-,12+/m1/s1.
What are the key properties of [difluoro-[(1R,2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopropyl]methyl] dimethyl phosphate?
[difluoro-[(1R,2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopropyl]methyl] dimethyl phosphate has a molecular weight of 322.24 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[(1R,2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopropyl]methyl] dimethyl phosphate is sourced from PubChem (CID 102460893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).