1-[(2S,4S)-4-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C27H35N2O2P — CID 11812415

IUPAC1-[(2S,4S)-4-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)[C@H]1COC([C@@H]2C[C@H](P(c3ccccc3)c3ccccc3)CN2C(=O)C(C)(C)C)=N1
InChIInChI=1S/C27H35N2O2P/c1-19(2)23-18-31-25(28-23)24-16-22(17-29(24)26(30)27(3,4)5)32(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22-24H,16-18H2,1-5H3/t22-,23+,24-/m0/s1
InChIKeySGMFPPGEAYGANZ-VXNXHJTFSA-N
MW450.56 g/mol
LogP4.59
Rot. Bonds5

About 1-[(2S,4S)-4-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[(2S,4S)-4-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 11812415) has the molecular formula C27H35N2O2P and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[(2S,4S)-4-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID11812415
Molecular FormulaC27H35N2O2P
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name1-[(2S,4S)-4-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)[C@H]1COC([C@@H]2C[C@H](P(c3ccccc3)c3ccccc3)CN2C(=O)C(C)(C)C)=N1
InChIInChI=1S/C27H35N2O2P/c1-19(2)23-18-31-25(28-23)24-16-22(17-29(24)26(30)27(3,4)5)32(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22-24H,16-18H2,1-5H3/t22-,23+,24-/m0/s1
InChIKeySGMFPPGEAYGANZ-VXNXHJTFSA-N
XLogP4.59
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S,4S)-4-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 11812415) is 1-[(2S,4S)-4-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)[C@H]1COC([C@@H]2C[C@H](P(c3ccccc3)c3ccccc3)CN2C(=O)C(C)(C)C)=N1.
What is the InChIKey of 1-[(2S,4S)-4-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is SGMFPPGEAYGANZ-VXNXHJTFSA-N. The full InChI is InChI=1S/C27H35N2O2P/c1-19(2)23-18-31-25(28-23)24-16-22(17-29(24)26(30)27(3,4)5)32(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22-24H,16-18H2,1-5H3/t22-,23+,24-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(2S,4S)-4-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 450.56 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 11812415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).