(2R,4R)-2-diethoxyphosphoryl-2-methyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium

C15H22NO4P — CID 102351429

IUPAC(2R,4R)-2-diethoxyphosphoryl-2-methyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium
SMILESCCOP(=O)(OCC)[C@]1(C)C[C@H](c2ccccc2)C=[N+]1[O-]
InChIInChI=1S/C15H22NO4P/c1-4-19-21(18,20-5-2)15(3)11-14(12-16(15)17)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3/t14-,15+/m0/s1
InChIKeyFIHMARFQKBBGTA-LSDHHAIUSA-N
MW311.32 g/mol
LogP3.74
Rot. Bonds6

About (2R,4R)-2-diethoxyphosphoryl-2-methyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium

(2R,4R)-2-diethoxyphosphoryl-2-methyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium (PubChem CID 102351429) has the molecular formula C15H22NO4P and a molecular weight of 311.32 g/mol. Its IUPAC name is (2R,4R)-2-diethoxyphosphoryl-2-methyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name(2R,4R)-2-diethoxyphosphoryl-2-methyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium
PubChem CID102351429
Molecular FormulaC15H22NO4P
Molecular Weight311.32 g/mol
Exact Mass311.13
IUPAC Name(2R,4R)-2-diethoxyphosphoryl-2-methyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium
SMILESCCOP(=O)(OCC)[C@]1(C)C[C@H](c2ccccc2)C=[N+]1[O-]
InChIInChI=1S/C15H22NO4P/c1-4-19-21(18,20-5-2)15(3)11-14(12-16(15)17)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3/t14-,15+/m0/s1
InChIKeyFIHMARFQKBBGTA-LSDHHAIUSA-N
XLogP3.74
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-diethoxyphosphoryl-2-methyl-3-phenylpyrrolidine
CID 11398376
7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine
CID 102336259
5-benzyl-3-diethoxyphosphoryl-3-methyloxolan-2-one
CID 24766405
1-(2,6-diethylphenyl)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium
CID 167496229
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
(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
cis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine
CID 10781332
(3R,5S)-3-diethoxyphosphoryl-2-methyl-5-phenyl-1,2-oxazolidine
CID 102384469
(3S,4R)-3-diethoxyphosphoryl-5,5-dimethyl-4-phenyloxolan-2-one
CID 24766722
trans-(1S,2R)-1-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]-2-propan-2-ylcyclopropan-1-amine
CID 101216353
(5S)-5-diethoxyphosphoryl-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole
CID 132581718
tert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate
CID 11397241

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-diethoxyphosphoryl-2-methyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium?
The IUPAC name of (2R,4R)-2-diethoxyphosphoryl-2-methyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium (CID 102351429) is (2R,4R)-2-diethoxyphosphoryl-2-methyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium.
What is the SMILES notation for (2R,4R)-2-diethoxyphosphoryl-2-methyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium?
The canonical SMILES for (2R,4R)-2-diethoxyphosphoryl-2-methyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium is CCOP(=O)(OCC)[C@]1(C)C[C@H](c2ccccc2)C=[N+]1[O-].
What is the InChIKey of (2R,4R)-2-diethoxyphosphoryl-2-methyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium?
The InChIKey is FIHMARFQKBBGTA-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H22NO4P/c1-4-19-21(18,20-5-2)15(3)11-14(12-16(15)17)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (2R,4R)-2-diethoxyphosphoryl-2-methyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium?
(2R,4R)-2-diethoxyphosphoryl-2-methyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium has a molecular weight of 311.32 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-diethoxyphosphoryl-2-methyl-1-oxido-4-phenyl-3,4-dihydropyrrol-1-ium is sourced from PubChem (CID 102351429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).