[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-(2-propylsulfanylphenyl)methanone

C27H30NOPS — CID 100934790

IUPAC[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-(2-propylsulfanylphenyl)methanone
SMILESCCCSc1ccccc1C(=O)N1CCC[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30NOPS/c1-2-20-31-26-18-10-9-17-25(26)27(29)28-19-11-12-22(28)21-30(23-13-5-3-6-14-23)24-15-7-4-8-16-24/h3-10,13-18,22H,2,11-12,19-21H2,1H3/t22-/m0/s1
InChIKeyFUMCSHMNHJFPNE-QFIPXVFZSA-N
MW447.58 g/mol
LogP5.93
Rot. Bonds8

About [(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-(2-propylsulfanylphenyl)methanone

[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-(2-propylsulfanylphenyl)methanone (PubChem CID 100934790) has the molecular formula C27H30NOPS and a molecular weight of 447.58 g/mol. Its IUPAC name is [(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-(2-propylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-(2-propylsulfanylphenyl)methanone
PubChem CID100934790
Molecular FormulaC27H30NOPS
Molecular Weight447.58 g/mol
Exact Mass447.18
IUPAC Name[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-(2-propylsulfanylphenyl)methanone
SMILESCCCSc1ccccc1C(=O)N1CCC[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30NOPS/c1-2-20-31-26-18-10-9-17-25(26)27(29)28-19-11-12-22(28)21-30(23-13-5-3-6-14-23)24-15-7-4-8-16-24/h3-10,13-18,22H,2,11-12,19-21H2,1H3/t22-/m0/s1
InChIKeyFUMCSHMNHJFPNE-QFIPXVFZSA-N
XLogP5.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 15534450
CID 11386099
CID 11386099
2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile
CID 66260578
(2-ethylpyrrolidin-1-yl)-(2-methylphenyl)methanone
CID 110604637
[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 116639289
(2-ethylpyrrolidin-1-yl)-(2-iodophenyl)methanone
CID 55137776
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2-propylsulfanylphenyl)methanone
CID 27777428
(2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922073
[2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79205658
(2-hydroxyphenyl)-(2-propylpiperidin-1-yl)methanone
CID 83056508
(2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 84594199
(2-methylsulfanylphenyl)-[2-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 70768311

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-(2-propylsulfanylphenyl)methanone?
The IUPAC name of [(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-(2-propylsulfanylphenyl)methanone (CID 100934790) is [(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-(2-propylsulfanylphenyl)methanone.
What is the SMILES notation for [(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-(2-propylsulfanylphenyl)methanone?
The canonical SMILES for [(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-(2-propylsulfanylphenyl)methanone is CCCSc1ccccc1C(=O)N1CCC[C@H]1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-(2-propylsulfanylphenyl)methanone?
The InChIKey is FUMCSHMNHJFPNE-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30NOPS/c1-2-20-31-26-18-10-9-17-25(26)27(29)28-19-11-12-22(28)21-30(23-13-5-3-6-14-23)24-15-7-4-8-16-24/h3-10,13-18,22H,2,11-12,19-21H2,1H3/t22-/m0/s1.
What are the key properties of [(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-(2-propylsulfanylphenyl)methanone?
[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-(2-propylsulfanylphenyl)methanone has a molecular weight of 447.58 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-(2-propylsulfanylphenyl)methanone is sourced from PubChem (CID 100934790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).