2-[(1R,2S)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]isoindole-1,3-dione

C15H20NO6P — CID 14711151

IUPAC2-[(1R,2S)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]isoindole-1,3-dione
SMILESCCOP(=O)(OCC)[C@@H](O)[C@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H20NO6P/c1-4-21-23(20,22-5-2)15(19)10(3)16-13(17)11-8-6-7-9-12(11)14(16)18/h6-10,15,19H,4-5H2,1-3H3/t10-,15+/m0/s1
InChIKeyCFSWNICFXROUSX-ZUZCIYMTSA-N
MW341.30 g/mol
LogP2.26
Rot. Bonds7

About 2-[(1R,2S)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]isoindole-1,3-dione

2-[(1R,2S)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]isoindole-1,3-dione (PubChem CID 14711151) has the molecular formula C15H20NO6P and a molecular weight of 341.30 g/mol. Its IUPAC name is 2-[(1R,2S)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R,2S)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]isoindole-1,3-dione
PubChem CID14711151
Molecular FormulaC15H20NO6P
Molecular Weight341.30 g/mol
Exact Mass341.10
IUPAC Name2-[(1R,2S)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]isoindole-1,3-dione
SMILESCCOP(=O)(OCC)[C@@H](O)[C@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H20NO6P/c1-4-21-23(20,22-5-2)15(19)10(3)16-13(17)11-8-6-7-9-12(11)14(16)18/h6-10,15,19H,4-5H2,1-3H3/t10-,15+/m0/s1
InChIKeyCFSWNICFXROUSX-ZUZCIYMTSA-N
XLogP2.26
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide
CID 139088580
2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione
CID 90364643
2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione
CID 14755430
(1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphinic acid
CID 11174264
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate
CID 24830868
N-[1-(1,3-dioxoisoindol-2-yl)ethyl]propanamide
CID 70491073
2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione
CID 58658740
carbanide;2-[(3S)-1,1-dihydroxy-3-methylpentan-2-yl]isoindole-1,3-dione;rhodium;rhodium(3+)
CID 135036186
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
2-[ethoxy-(4-fluorophenyl)phosphoryl]isoindole-1,3-dione
CID 132541888
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(1R,2S)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]isoindole-1,3-dione (CID 14711151) is 2-[(1R,2S)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R,2S)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R,2S)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]isoindole-1,3-dione is CCOP(=O)(OCC)[C@@H](O)[C@H](C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1R,2S)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]isoindole-1,3-dione?
The InChIKey is CFSWNICFXROUSX-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H20NO6P/c1-4-21-23(20,22-5-2)15(19)10(3)16-13(17)11-8-6-7-9-12(11)14(16)18/h6-10,15,19H,4-5H2,1-3H3/t10-,15+/m0/s1.
What are the key properties of 2-[(1R,2S)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]isoindole-1,3-dione?
2-[(1R,2S)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]isoindole-1,3-dione has a molecular weight of 341.30 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 14711151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).