tert-butyl (2S,4S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-diphenylphosphinothioylpyrrolidine-1-carboxylate

C26H33N2O3PS — CID 23420297

IUPACtert-butyl (2S,4S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-diphenylphosphinothioylpyrrolidine-1-carboxylate
SMILESCC1(C)COC([C@@H]2C[C@H](P(=S)(c3ccccc3)c3ccccc3)CN2C(=O)OC(C)(C)C)=N1
InChIInChI=1S/C26H33N2O3PS/c1-25(2,3)31-24(29)28-17-21(16-22(28)23-27-26(4,5)18-30-23)32(33,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21-22H,16-18H2,1-5H3/t21-,22-/m0/s1
InChIKeyYCGMPHXDIGNYJZ-VXKWHMMOSA-N
MW484.60 g/mol
LogP4.70
Rot. Bonds4

About tert-butyl (2S,4S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-diphenylphosphinothioylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-diphenylphosphinothioylpyrrolidine-1-carboxylate (PubChem CID 23420297) has the molecular formula C26H33N2O3PS and a molecular weight of 484.60 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-diphenylphosphinothioylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-diphenylphosphinothioylpyrrolidine-1-carboxylate
PubChem CID23420297
Molecular FormulaC26H33N2O3PS
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Nametert-butyl (2S,4S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-diphenylphosphinothioylpyrrolidine-1-carboxylate
SMILESCC1(C)COC([C@@H]2C[C@H](P(=S)(c3ccccc3)c3ccccc3)CN2C(=O)OC(C)(C)C)=N1
InChIInChI=1S/C26H33N2O3PS/c1-25(2,3)31-24(29)28-17-21(16-22(28)23-27-26(4,5)18-30-23)32(33,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21-22H,16-18H2,1-5H3/t21-,22-/m0/s1
InChIKeyYCGMPHXDIGNYJZ-VXKWHMMOSA-N
XLogP4.70
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.70
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

Tert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 70877080
4-Diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylic acid
CID 91582242
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 (2S,4S)-4-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 10983493
1-[(2S,4S)-4-diphenylphosphanyl-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone
CID 11015051
1-[(2R,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 11037734
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
(2S,4S)-4-diphenylphosphanyl-N,N-di(propan-2-yl)-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidine-1-carboxamide
CID 11113757
methyl (4S)-2-[(2S,4S)-4-diphenylphosphanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11123694
tert-butyl (4S)-4-(diphenylphosphinothioylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11796946
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
tert-butyl (4S)-4-(2-diphenylphosphanylethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 12036823

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-diphenylphosphinothioylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-diphenylphosphinothioylpyrrolidine-1-carboxylate (CID 23420297) is tert-butyl (2S,4S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-diphenylphosphinothioylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-diphenylphosphinothioylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-diphenylphosphinothioylpyrrolidine-1-carboxylate is CC1(C)COC([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)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-diphenylphosphinothioylpyrrolidine-1-carboxylate?
The InChIKey is YCGMPHXDIGNYJZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H33N2O3PS/c1-25(2,3)31-24(29)28-17-21(16-22(28)23-27-26(4,5)18-30-23)32(33,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21-22H,16-18H2,1-5H3/t21-,22-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-diphenylphosphinothioylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-diphenylphosphinothioylpyrrolidine-1-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-diphenylphosphinothioylpyrrolidine-1-carboxylate is sourced from PubChem (CID 23420297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).