methyl 4-diethoxyphosphoryl-5-oxo-1-(1-phenylethyl)-2H-pyrrole-3-carboxylate

C18H24NO6P — CID 45112869

IUPACmethyl 4-diethoxyphosphoryl-5-oxo-1-(1-phenylethyl)-2H-pyrrole-3-carboxylate
SMILESCCOP(=O)(OCC)C1=C(C(=O)OC)CN(C(C)c2ccccc2)C1=O
InChIInChI=1S/C18H24NO6P/c1-5-24-26(22,25-6-2)16-15(18(21)23-4)12-19(17(16)20)13(3)14-10-8-7-9-11-14/h7-11,13H,5-6,12H2,1-4H3
InChIKeyOKQGJRUJTAQMRB-UHFFFAOYSA-N
MW381.37 g/mol
LogP3.28
Rot. Bonds8

About methyl 4-diethoxyphosphoryl-5-oxo-1-(1-phenylethyl)-2H-pyrrole-3-carboxylate

methyl 4-diethoxyphosphoryl-5-oxo-1-(1-phenylethyl)-2H-pyrrole-3-carboxylate (PubChem CID 45112869) has the molecular formula C18H24NO6P and a molecular weight of 381.37 g/mol. Its IUPAC name is methyl 4-diethoxyphosphoryl-5-oxo-1-(1-phenylethyl)-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-diethoxyphosphoryl-5-oxo-1-(1-phenylethyl)-2H-pyrrole-3-carboxylate
PubChem CID45112869
Molecular FormulaC18H24NO6P
Molecular Weight381.37 g/mol
Exact Mass381.13
IUPAC Namemethyl 4-diethoxyphosphoryl-5-oxo-1-(1-phenylethyl)-2H-pyrrole-3-carboxylate
SMILESCCOP(=O)(OCC)C1=C(C(=O)OC)CN(C(C)c2ccccc2)C1=O
InChIInChI=1S/C18H24NO6P/c1-5-24-26(22,25-6-2)16-15(18(21)23-4)12-19(17(16)20)13(3)14-10-8-7-9-11-14/h7-11,13H,5-6,12H2,1-4H3
InChIKeyOKQGJRUJTAQMRB-UHFFFAOYSA-N
XLogP3.28
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.28
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 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737685
3,4-dimethyl-1-(1-phenylethyl)-2H-pyrrol-5-one
CID 20820546
2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide
CID 15495992
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
2-diethoxyphosphoryl-2-methyl-1-[(1R)-1-phenylethyl]pyrrolidine
CID 102449171
(2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate
CID 101163343
4-fluoro-3-methyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one
CID 142135206
5-methyl-1-(1-phenylethyl)-2,3-dihydropyrrole-4-carboxylic acid
CID 118980957
tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
CID 102592899
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
ethyl 3-oxo-3-[5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]propanoate
CID 10357607
ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclopropane-1-carboxylate
CID 22100570

Frequently Asked Questions

What is the IUPAC name of methyl 4-diethoxyphosphoryl-5-oxo-1-(1-phenylethyl)-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-diethoxyphosphoryl-5-oxo-1-(1-phenylethyl)-2H-pyrrole-3-carboxylate (CID 45112869) is methyl 4-diethoxyphosphoryl-5-oxo-1-(1-phenylethyl)-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-diethoxyphosphoryl-5-oxo-1-(1-phenylethyl)-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-diethoxyphosphoryl-5-oxo-1-(1-phenylethyl)-2H-pyrrole-3-carboxylate is CCOP(=O)(OCC)C1=C(C(=O)OC)CN(C(C)c2ccccc2)C1=O.
What is the InChIKey of methyl 4-diethoxyphosphoryl-5-oxo-1-(1-phenylethyl)-2H-pyrrole-3-carboxylate?
The InChIKey is OKQGJRUJTAQMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24NO6P/c1-5-24-26(22,25-6-2)16-15(18(21)23-4)12-19(17(16)20)13(3)14-10-8-7-9-11-14/h7-11,13H,5-6,12H2,1-4H3.
What are the key properties of methyl 4-diethoxyphosphoryl-5-oxo-1-(1-phenylethyl)-2H-pyrrole-3-carboxylate?
methyl 4-diethoxyphosphoryl-5-oxo-1-(1-phenylethyl)-2H-pyrrole-3-carboxylate has a molecular weight of 381.37 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-diethoxyphosphoryl-5-oxo-1-(1-phenylethyl)-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 45112869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).