1-[(2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone

C24H29N2O2PS — CID 11102251

IUPAC1-[(2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](P(=S)(c2ccccc2)c2ccccc2)C[C@H]1C1=N[C@@H](C(C)C)CO1
InChIInChI=1S/C24H29N2O2PS/c1-17(2)22-16-28-24(25-22)23-14-21(15-26(23)18(3)27)29(30,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17,21-23H,14-16H2,1-3H3/t21-,22+,23-/m0/s1
InChIKeyWFJCVHPLICKBJL-ZRBLBEILSA-N
MW440.55 g/mol
LogP3.56
Rot. Bonds5

About 1-[(2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone

1-[(2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 11102251) has the molecular formula C24H29N2O2PS and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[(2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID11102251
Molecular FormulaC24H29N2O2PS
Molecular Weight440.55 g/mol
Exact Mass440.17
IUPAC Name1-[(2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](P(=S)(c2ccccc2)c2ccccc2)C[C@H]1C1=N[C@@H](C(C)C)CO1
InChIInChI=1S/C24H29N2O2PS/c1-17(2)22-16-28-24(25-22)23-14-21(15-26(23)18(3)27)29(30,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17,21-23H,14-16H2,1-3H3/t21-,22+,23-/m0/s1
InChIKeyWFJCVHPLICKBJL-ZRBLBEILSA-N
XLogP3.56
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone (CID 11102251) is 1-[(2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@@H](P(=S)(c2ccccc2)c2ccccc2)C[C@H]1C1=N[C@@H](C(C)C)CO1.
What is the InChIKey of 1-[(2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is WFJCVHPLICKBJL-ZRBLBEILSA-N. The full InChI is InChI=1S/C24H29N2O2PS/c1-17(2)22-16-28-24(25-22)23-14-21(15-26(23)18(3)27)29(30,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17,21-23H,14-16H2,1-3H3/t21-,22+,23-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone?
1-[(2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 440.55 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 11102251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).