tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate

C25H30F3NO6S — CID 155046932

IUPACtert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CC(OCc3ccccc3)(C(F)(F)F)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H30F3NO6S/c1-18-10-12-21(13-11-18)36(31,32)34-16-20-14-24(25(26,27)28,33-15-19-8-6-5-7-9-19)17-29(20)22(30)35-23(2,3)4/h5-13,20H,14-17H2,1-4H3
InChIKeyAPBQKZZQLIQUPG-UHFFFAOYSA-N
MW529.58 g/mol
LogP5.23
Rot. Bonds7

About tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 155046932) has the molecular formula C25H30F3NO6S and a molecular weight of 529.58 g/mol. Its IUPAC name is tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID155046932
Molecular FormulaC25H30F3NO6S
Molecular Weight529.58 g/mol
Exact Mass529.17
IUPAC Nametert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CC(OCc3ccccc3)(C(F)(F)F)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H30F3NO6S/c1-18-10-12-21(13-11-18)36(31,32)34-16-20-14-24(25(26,27)28,33-15-19-8-6-5-7-9-19)17-29(20)22(30)35-23(2,3)4/h5-13,20H,14-17H2,1-4H3
InChIKeyAPBQKZZQLIQUPG-UHFFFAOYSA-N
XLogP5.23
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl 2-methyl 4-(((4-methylphenyl)sulfonyl)oxy)-1,2-pyrrolidinedicarboxylate
CID 286566
Benzyl 2,2-dimethyl-5-[2-(p-tolylsulfonyloxy)ethyl]oxazolidine-3-carboxylate
CID 390241
N-boc-trans-4-tosyloxy-d-proline diphenylmethyl Ester
CID 10530720
tert-Butyl (2S,4R)-4-(tosyloxy)-2-((tosyloxy)methyl)pyrrolidine-1-carboxylate
CID 10951504
(S)-2-(Toluene-4-sulfonyloxymethyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 10960094
Phenylmethyl (3R)-3-(((4-methylphenyl)sulfonyl)oxy)-1-pyrrolidinecarboxylate
CID 15197576
4-Benzyloxy-2-methanesulfonyloxymethyl-pyrrolidine-1-carboxylic Acid T-butyl Ester
CID 20800663
(2R)-N-benzyloxycarbonyl-2-(p-toluenesulfonyloxymethyl)pyrrolidine
CID 23625846
(2S,4R)-1-benzyloxycarbonyl-2-(2-fluoropropyl)oxymethyl-4-methanesulfonyloxypyrrolidine
CID 18642541
(2S,4R)-1-benzyloxycarbonyl-2-(2-fluoroethyloxymethyl)-4-methanesulfonyloxypyrrolidine
CID 57224689
tert-Butyl(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(methylsulfinyl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 68720168
tert-Butyl(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(fluoromethylsulfonyl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 68720375

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 155046932) is tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCC2CC(OCc3ccccc3)(C(F)(F)F)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is APBQKZZQLIQUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO6S/c1-18-10-12-21(13-11-18)36(31,32)34-16-20-14-24(25(26,27)28,33-15-19-8-6-5-7-9-19)17-29(20)22(30)35-23(2,3)4/h5-13,20H,14-17H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 529.58 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 155046932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).