1-[(2S)-4,4-dibenzyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C36H40NOP — CID 11330058

IUPAC1-[(2S)-4,4-dibenzyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(Cc2ccccc2)(Cc2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H40NOP/c1-35(2,3)34(38)37-28-36(24-29-16-8-4-9-17-29,25-30-18-10-5-11-19-30)26-31(37)27-39(32-20-12-6-13-21-32)33-22-14-7-15-23-33/h4-23,31H,24-28H2,1-3H3/t31-/m0/s1
InChIKeyNOQQOIKBFDMSEY-HKBQPEDESA-N
MW533.70 g/mol
LogP7.24
Rot. Bonds8

About 1-[(2S)-4,4-dibenzyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[(2S)-4,4-dibenzyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 11330058) has the molecular formula C36H40NOP and a molecular weight of 533.70 g/mol. Its IUPAC name is 1-[(2S)-4,4-dibenzyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-4,4-dibenzyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID11330058
Molecular FormulaC36H40NOP
Molecular Weight533.70 g/mol
Exact Mass533.28
IUPAC Name1-[(2S)-4,4-dibenzyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(Cc2ccccc2)(Cc2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H40NOP/c1-35(2,3)34(38)37-28-36(24-29-16-8-4-9-17-29,25-30-18-10-5-11-19-30)26-31(37)27-39(32-20-12-6-13-21-32)33-22-14-7-15-23-33/h4-23,31H,24-28H2,1-3H3/t31-/m0/s1
InChIKeyNOQQOIKBFDMSEY-HKBQPEDESA-N
XLogP7.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 57.24
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

1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 11343292
1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 15534450
(5S)-5-(diphenylphosphanylmethyl)-1,3,3-trimethylpyrrolidin-2-one
CID 102002966
1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone
CID 15321970
CID 11386099
CID 11386099
tert-butyl (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 100927918
[(2R,3S,4R,5R)-5-bromodispiro[2.0.24.13]heptan-2-yl]methyl-diphenylphosphane
CID 57379174
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
CID 57379173
CID 57379173
CID 11549830
CID 11549830
tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate
CID 11170575
ethyl 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 88907993

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4-dibenzyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S)-4,4-dibenzyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 11330058) is 1-[(2S)-4,4-dibenzyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S)-4,4-dibenzyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S)-4,4-dibenzyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC(Cc2ccccc2)(Cc2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(2S)-4,4-dibenzyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NOQQOIKBFDMSEY-HKBQPEDESA-N. The full InChI is InChI=1S/C36H40NOP/c1-35(2,3)34(38)37-28-36(24-29-16-8-4-9-17-29,25-30-18-10-5-11-19-30)26-31(37)27-39(32-20-12-6-13-21-32)33-22-14-7-15-23-33/h4-23,31H,24-28H2,1-3H3/t31-/m0/s1.
What are the key properties of 1-[(2S)-4,4-dibenzyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(2S)-4,4-dibenzyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 533.70 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4,4-dibenzyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 11330058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).