tert-butyl (2S)-2-[6-[4-(trifluoromethylsulfonyloxy)spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopentane]-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C31H36F3N3O5S — CID 129144354

IUPACtert-butyl (2S)-2-[6-[4-(trifluoromethylsulfonyloxy)spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopentane]-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)c4c3C3(CCCC3)CCC4)cc2[nH]1
InChIInChI=1S/C31H36F3N3O5S/c1-29(2,3)41-28(38)37-17-7-9-24(37)27-35-22-12-10-19(18-23(22)36-27)20-11-13-25(42-43(39,40)31(32,33)34)21-8-6-16-30(26(20)21)14-4-5-15-30/h10-13,18,24H,4-9,14-17H2,1-3H3,(H,35,36)/t24-/m0/s1
InChIKeyJWHSZISTNVVUDE-DEOSSOPVSA-N
MW619.71 g/mol
LogP7.68
Rot. Bonds4

About tert-butyl (2S)-2-[6-[4-(trifluoromethylsulfonyloxy)spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopentane]-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[4-(trifluoromethylsulfonyloxy)spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopentane]-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 129144354) has the molecular formula C31H36F3N3O5S and a molecular weight of 619.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[4-(trifluoromethylsulfonyloxy)spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopentane]-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[4-(trifluoromethylsulfonyloxy)spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopentane]-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID129144354
Molecular FormulaC31H36F3N3O5S
Molecular Weight619.71 g/mol
Exact Mass619.23
IUPAC Nametert-butyl (2S)-2-[6-[4-(trifluoromethylsulfonyloxy)spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopentane]-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)c4c3C3(CCCC3)CCC4)cc2[nH]1
InChIInChI=1S/C31H36F3N3O5S/c1-29(2,3)41-28(38)37-17-7-9-24(37)27-35-22-12-10-19(18-23(22)36-27)20-11-13-25(42-43(39,40)31(32,33)34)21-8-6-16-30(26(20)21)14-4-5-15-30/h10-13,18,24H,4-9,14-17H2,1-3H3,(H,35,36)/t24-/m0/s1
InChIKeyJWHSZISTNVVUDE-DEOSSOPVSA-N
XLogP7.68
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.71
LogP ≤ 57.68
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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Related Compounds

tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 118319111
tert-butyl (2S,4S)-4-methyl-2-[6-[7-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 90201492
tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58316320
tert-butyl (2S)-2-[6-[7-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 88874325
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
tert-butyl 2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66982100
tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 90053601
tert-butyl (2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611198
methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 118319153
tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66981844
tert-butyl 2-[6-[5-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 123246812
tert-butyl (2S)-2-[6-[7-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 118569331

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[4-(trifluoromethylsulfonyloxy)spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopentane]-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[6-[4-(trifluoromethylsulfonyloxy)spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopentane]-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 129144354) is tert-butyl (2S)-2-[6-[4-(trifluoromethylsulfonyloxy)spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopentane]-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[6-[4-(trifluoromethylsulfonyloxy)spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopentane]-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[6-[4-(trifluoromethylsulfonyloxy)spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopentane]-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)c4c3C3(CCCC3)CCC4)cc2[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[6-[4-(trifluoromethylsulfonyloxy)spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopentane]-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is JWHSZISTNVVUDE-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H36F3N3O5S/c1-29(2,3)41-28(38)37-17-7-9-24(37)27-35-22-12-10-19(18-23(22)36-27)20-11-13-25(42-43(39,40)31(32,33)34)21-8-6-16-30(26(20)21)14-4-5-15-30/h10-13,18,24H,4-9,14-17H2,1-3H3,(H,35,36)/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-[4-(trifluoromethylsulfonyloxy)spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopentane]-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[6-[4-(trifluoromethylsulfonyloxy)spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopentane]-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 619.71 g/mol, XLogP of 7.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-[4-(trifluoromethylsulfonyloxy)spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopentane]-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129144354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).