tert-butyl (2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate

C27H35N2O3PS — CID 15516105

IUPACtert-butyl (2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H]1COC([C@@H]2C[C@H](P(=S)(c3ccccc3)c3ccccc3)CN2C(=O)OC(C)(C)C)=N1
InChIInChI=1S/C27H35N2O3PS/c1-19(2)23-18-31-25(28-23)24-16-22(17-29(24)26(30)32-27(3,4)5)33(34,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22-24H,16-18H2,1-5H3/t22-,23+,24-/m0/s1
InChIKeyYAEFGDXZCIABHX-VXNXHJTFSA-N
MW498.63 g/mol
LogP4.95
Rot. Bonds5

About tert-butyl (2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 15516105) has the molecular formula C27H35N2O3PS and a molecular weight of 498.63 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID15516105
Molecular FormulaC27H35N2O3PS
Molecular Weight498.63 g/mol
Exact Mass498.21
IUPAC Nametert-butyl (2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H]1COC([C@@H]2C[C@H](P(=S)(c3ccccc3)c3ccccc3)CN2C(=O)OC(C)(C)C)=N1
InChIInChI=1S/C27H35N2O3PS/c1-19(2)23-18-31-25(28-23)24-16-22(17-29(24)26(30)32-27(3,4)5)33(34,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22-24H,16-18H2,1-5H3/t22-,23+,24-/m0/s1
InChIKeyYAEFGDXZCIABHX-VXNXHJTFSA-N
XLogP4.95
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-2-[(2S,4S)-4-diphenylphosphinothioyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10874944
tert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 70877080
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate
CID 176768469
tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate
CID 90384844
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
1-phenyl-2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propan-1-one
CID 101390519
tert-butyl (2R,3R,4R)-3,4-diphenyl-2-trimethylsilylpyrrolidine-1-carboxylate
CID 101207425
tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate
CID 169170713
methyl 2-[(3S,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66973381

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate (CID 15516105) is tert-butyl (2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate is CC(C)[C@H]1COC([C@@H]2C[C@H](P(=S)(c3ccccc3)c3ccccc3)CN2C(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl (2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is YAEFGDXZCIABHX-VXNXHJTFSA-N. The full InChI is InChI=1S/C27H35N2O3PS/c1-19(2)23-18-31-25(28-23)24-16-22(17-29(24)26(30)32-27(3,4)5)33(34,20-12-8-6-9-13-20)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 tert-butyl (2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-diphenylphosphinothioyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 15516105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).