1-[(2S,4S)-2-(2-diphenylphosphanylethyl)-4-methylpyrrolidin-1-yl]ethanone

C21H26NOP — CID 143859377

IUPAC1-[(2S,4S)-2-(2-diphenylphosphanylethyl)-4-methylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](C)C[C@H]1CCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26NOP/c1-17-15-19(22(16-17)18(2)23)13-14-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,19H,13-16H2,1-2H3/t17-,19+/m0/s1
InChIKeyZIRRUOKZJJJAGY-PKOBYXMFSA-N
MW339.42 g/mol
LogP3.77
Rot. Bonds5

About 1-[(2S,4S)-2-(2-diphenylphosphanylethyl)-4-methylpyrrolidin-1-yl]ethanone

1-[(2S,4S)-2-(2-diphenylphosphanylethyl)-4-methylpyrrolidin-1-yl]ethanone (PubChem CID 143859377) has the molecular formula C21H26NOP and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-[(2S,4S)-2-(2-diphenylphosphanylethyl)-4-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-2-(2-diphenylphosphanylethyl)-4-methylpyrrolidin-1-yl]ethanone
PubChem CID143859377
Molecular FormulaC21H26NOP
Molecular Weight339.42 g/mol
Exact Mass339.18
IUPAC Name1-[(2S,4S)-2-(2-diphenylphosphanylethyl)-4-methylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](C)C[C@H]1CCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26NOP/c1-17-15-19(22(16-17)18(2)23)13-14-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,19H,13-16H2,1-2H3/t17-,19+/m0/s1
InChIKeyZIRRUOKZJJJAGY-PKOBYXMFSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, N,N-dibutyl-2-(diphenylphosphinyl)-
CID 4126391
tert-Butyl (S)-2-((diphenylphosphanyl)methyl)pyrrolidine-1-carboxylate
CID 15083816
2-(Diphenylphosphoryl)-N,N-bis(2-methylpropyl)acetamide
CID 13972021
1-[(2S)-2-[(Diphenylphosphino)methyl]-1-pyrrolidinyl]-2,2-dimethyl-1-propanone
CID 10981083
1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-dimethylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 11025347
(2S)-2-(diphenylphosphanylmethyl)-N,N-dimethylpyrrolidine-1-carboxamide
CID 11121360
(5S)-5-(diphenylphosphanylmethyl)-3,3-dimethylpyrrolidin-2-one
CID 15416363
Ditolyl(diethylcarbamoylmethyl)phos-phine
CID 15769527
Diphenyl(dibutylcarba-moylmethyl)phosphine
CID 15769528
Diphenyl[diethylcarbamoylmethyl]phosphine
CID 22184277
diphenyl-N-methyl-N-propylcarbamoylmethylphosphine
CID 129694718
Diphenyl(dibutylcarbamoylethyl)phosphine
CID 129762766

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-(2-diphenylphosphanylethyl)-4-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4S)-2-(2-diphenylphosphanylethyl)-4-methylpyrrolidin-1-yl]ethanone (CID 143859377) is 1-[(2S,4S)-2-(2-diphenylphosphanylethyl)-4-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-2-(2-diphenylphosphanylethyl)-4-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4S)-2-(2-diphenylphosphanylethyl)-4-methylpyrrolidin-1-yl]ethanone is CC(=O)N1C[C@@H](C)C[C@H]1CCP(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(2S,4S)-2-(2-diphenylphosphanylethyl)-4-methylpyrrolidin-1-yl]ethanone?
The InChIKey is ZIRRUOKZJJJAGY-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H26NOP/c1-17-15-19(22(16-17)18(2)23)13-14-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,19H,13-16H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of 1-[(2S,4S)-2-(2-diphenylphosphanylethyl)-4-methylpyrrolidin-1-yl]ethanone?
1-[(2S,4S)-2-(2-diphenylphosphanylethyl)-4-methylpyrrolidin-1-yl]ethanone has a molecular weight of 339.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-(2-diphenylphosphanylethyl)-4-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 143859377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).