tert-butyl (2S)-2-[5-[4-[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C29H28F3N3O5S — CID 59610584

IUPACtert-butyl (2S)-2-[5-[4-[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cccc4c(OS(=O)(=O)C(F)(F)F)cccc34)cc2)[nH]1
InChIInChI=1S/C29H28F3N3O5S/c1-28(2,3)39-27(36)35-16-6-10-24(35)26-33-17-23(34-26)19-14-12-18(13-15-19)20-7-4-9-22-21(20)8-5-11-25(22)40-41(37,38)29(30,31)32/h4-5,7-9,11-15,17,24H,6,10,16H2,1-3H3,(H,33,34)/t24-/m0/s1
InChIKeyFWQCRTFMECCGEQ-DEOSSOPVSA-N
MW587.62 g/mol
LogP7.20
Rot. Bonds5

About tert-butyl (2S)-2-[5-[4-[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59610584) has the molecular formula C29H28F3N3O5S and a molecular weight of 587.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59610584
Molecular FormulaC29H28F3N3O5S
Molecular Weight587.62 g/mol
Exact Mass587.17
IUPAC Nametert-butyl (2S)-2-[5-[4-[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cccc4c(OS(=O)(=O)C(F)(F)F)cccc34)cc2)[nH]1
InChIInChI=1S/C29H28F3N3O5S/c1-28(2,3)39-27(36)35-16-6-10-24(35)26-33-17-23(34-26)19-14-12-18(13-15-19)20-7-4-9-22-21(20)8-5-11-25(22)40-41(37,38)29(30,31)32/h4-5,7-9,11-15,17,24H,6,10,16H2,1-3H3,(H,33,34)/t24-/m0/s1
InChIKeyFWQCRTFMECCGEQ-DEOSSOPVSA-N
XLogP7.20
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.62
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[4-[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 59610584) is tert-butyl (2S)-2-[5-[4-[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cccc4c(OS(=O)(=O)C(F)(F)F)cccc34)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is FWQCRTFMECCGEQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28F3N3O5S/c1-28(2,3)39-27(36)35-16-6-10-24(35)26-33-17-23(34-26)19-14-12-18(13-15-19)20-7-4-9-22-21(20)8-5-11-25(22)40-41(37,38)29(30,31)32/h4-5,7-9,11-15,17,24H,6,10,16H2,1-3H3,(H,33,34)/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[4-[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 587.62 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4-[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59610584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).