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

C22H28NOP — CID 10981083

IUPAC1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28NOP/c1-22(2,3)21(24)23-16-10-11-18(23)17-25(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,18H,10-11,16-17H2,1-3H3/t18-/m0/s1
InChIKeyYUFICFYMFGQYMU-SFHVURJKSA-N
MW353.45 g/mol
LogP4.16
Rot. Bonds4

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

1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 10981083) has the molecular formula C22H28NOP and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID10981083
Molecular FormulaC22H28NOP
Molecular Weight353.45 g/mol
Exact Mass353.19
IUPAC Name1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28NOP/c1-22(2,3)21(24)23-16-10-11-18(23)17-25(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,18H,10-11,16-17H2,1-3H3/t18-/m0/s1
InChIKeyYUFICFYMFGQYMU-SFHVURJKSA-N
XLogP4.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 10981083) is 1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC[C@H]1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YUFICFYMFGQYMU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28NOP/c1-22(2,3)21(24)23-16-10-11-18(23)17-25(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,18H,10-11,16-17H2,1-3H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 353.45 g/mol, XLogP of 4.16, 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)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 10981083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).