[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene

C13H19O3P — CID 13128707

IUPAC[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
SMILESCCOP(=O)(OCC)[C@@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C13H19O3P/c1-3-15-17(14,16-4-2)13-10-12(13)11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/t12-,13-/m1/s1
InChIKeyXGPIBQWGEGARSP-CHWSQXEVSA-N
MW254.27 g/mol
LogP3.81
Rot. Bonds6

About [(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene

[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene (PubChem CID 13128707) has the molecular formula C13H19O3P and a molecular weight of 254.27 g/mol. Its IUPAC name is [(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene.

Molecular Properties

Compound Name[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
PubChem CID13128707
Molecular FormulaC13H19O3P
Molecular Weight254.27 g/mol
Exact Mass254.11
IUPAC Name[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
SMILESCCOP(=O)(OCC)[C@@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C13H19O3P/c1-3-15-17(14,16-4-2)13-10-12(13)11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/t12-,13-/m1/s1
InChIKeyXGPIBQWGEGARSP-CHWSQXEVSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene
CID 102133820
ethyl (1S,2S,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate
CID 102285618
ethyl (1S,2R,3R,6R)-3-diethoxyphosphoryl-2-hydroxy-6-phenylcyclohexane-1-carboxylate
CID 102285624
[(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene
CID 101053260
(3R,5S)-3-diethoxyphosphoryl-2-methyl-5-phenyl-1,2-oxazolidine
CID 102384469
(2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane
CID 159126661
(2R,6R)-2-diethoxyphosphoryl-6-phenylpiperidine
CID 11335470
1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone
CID 139254814
2-benzyl-5-diethoxyphosphoryl-3-phenyl-1,2-oxazolidine
CID 15180764
(2-methylsulfonylcyclopropyl)benzene
CID 89149052
cis-(1S,2R)-2-diethoxyphosphorylcyclopropane-1-carbaldehyde
CID 125475013
2,5-bis(diethoxyphosphoryl)-3,6-diphenyl-2,5-dihydropyrazine
CID 102245838

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene?
The IUPAC name of [(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene (CID 13128707) is [(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene.
What is the SMILES notation for [(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene?
The canonical SMILES for [(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene is CCOP(=O)(OCC)[C@@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of [(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene?
The InChIKey is XGPIBQWGEGARSP-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H19O3P/c1-3-15-17(14,16-4-2)13-10-12(13)11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene?
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene has a molecular weight of 254.27 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene is sourced from PubChem (CID 13128707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).