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

C20H24NOP — CID 59919148

IUPAC1-[(2S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(C)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H24NOP/c1-16-13-18(21(14-16)17(2)22)15-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,16,18H,13-15H2,1-2H3/t16?,18-/m0/s1
InChIKeyFNRNAPLQESZGEH-DAFXYXGESA-N
MW325.39 g/mol
LogP3.38
Rot. Bonds4

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

1-[(2S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidin-1-yl]ethanone (PubChem CID 59919148) has the molecular formula C20H24NOP and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-[(2S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidin-1-yl]ethanone
PubChem CID59919148
Molecular FormulaC20H24NOP
Molecular Weight325.39 g/mol
Exact Mass325.16
IUPAC Name1-[(2S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(C)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H24NOP/c1-16-13-18(21(14-16)17(2)22)15-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,16,18H,13-15H2,1-2H3/t16?,18-/m0/s1
InChIKeyFNRNAPLQESZGEH-DAFXYXGESA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.38
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)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidin-1-yl]ethanone (CID 59919148) is 1-[(2S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidin-1-yl]ethanone is CC(=O)N1CC(C)C[C@H]1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(2S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidin-1-yl]ethanone?
The InChIKey is FNRNAPLQESZGEH-DAFXYXGESA-N. The full InChI is InChI=1S/C20H24NOP/c1-16-13-18(21(14-16)17(2)22)15-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,16,18H,13-15H2,1-2H3/t16?,18-/m0/s1.
What are the key properties of 1-[(2S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidin-1-yl]ethanone?
1-[(2S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidin-1-yl]ethanone has a molecular weight of 325.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 59919148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).