tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate

C41H64N2O8S — CID 167654247

IUPACtert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(O)c2ccccc2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(OS(C)(=O)=O)c2ccccc2)CC1(C)C
InChIInChI=1S/C21H33NO5S.C20H31NO3/c1-20(2,3)26-19(23)22-15-16(14-21(22,4)5)12-13-18(27-28(6,24)25)17-10-8-7-9-11-17;1-19(2,3)24-18(23)21-14-15(13-20(21,4)5)11-12-17(22)16-9-7-6-8-10-16/h7-11,16,18H,12-15H2,1-6H3;6-10,15,17,22H,11-14H2,1-5H3/t16-,18?;15-,17?/m00/s1
InChIKeyRAFQXDZQJPECIH-WGEVXFRYSA-N
MW745.04 g/mol
LogP9.06
Rot. Bonds10

About tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 167654247) has the molecular formula C41H64N2O8S and a molecular weight of 745.04 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID167654247
Molecular FormulaC41H64N2O8S
Molecular Weight745.04 g/mol
Exact Mass744.44
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(O)c2ccccc2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(OS(C)(=O)=O)c2ccccc2)CC1(C)C
InChIInChI=1S/C21H33NO5S.C20H31NO3/c1-20(2,3)26-19(23)22-15-16(14-21(22,4)5)12-13-18(27-28(6,24)25)17-10-8-7-9-11-17;1-19(2,3)24-18(23)21-14-15(13-20(21,4)5)11-12-17(22)16-9-7-6-8-10-16/h7-11,16,18H,12-15H2,1-6H3;6-10,15,17,22H,11-14H2,1-5H3/t16-,18?;15-,17?/m00/s1
InChIKeyRAFQXDZQJPECIH-WGEVXFRYSA-N
XLogP9.06
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.04
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

magnesium;benzene;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate;bromide
CID 167655460
3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid
CID 156639121
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
tert-butyl (4S)-4-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416435
bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid
CID 175729197
tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389237
tert-butyl (4S)-4-(5-aminopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416268
tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 139416333
tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956
tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate
CID 139389032
CID 156639620
CID 156639620

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate (CID 167654247) is tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCC(O)c2ccccc2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(OS(C)(=O)=O)c2ccccc2)CC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is RAFQXDZQJPECIH-WGEVXFRYSA-N. The full InChI is InChI=1S/C21H33NO5S.C20H31NO3/c1-20(2,3)26-19(23)22-15-16(14-21(22,4)5)12-13-18(27-28(6,24)25)17-10-8-7-9-11-17;1-19(2,3)24-18(23)21-14-15(13-20(21,4)5)11-12-17(22)16-9-7-6-8-10-16/h7-11,16,18H,12-15H2,1-6H3;6-10,15,17,22H,11-14H2,1-5H3/t16-,18?;15-,17?/m00/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 745.04 g/mol, XLogP of 9.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-(3-methylsulfonyloxy-3-phenylpropyl)pyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-hydroxy-3-phenylpropyl)-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 167654247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).