tert-butyl (2R)-2-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C18H22F3N3O2 — CID 90261861

IUPACtert-butyl (2R)-2-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1cc(C(F)(F)F)c2nc([C@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C18H22F3N3O2/c1-10-8-11(18(19,20)21)14-12(9-10)22-15(23-14)13-6-5-7-24(13)16(25)26-17(2,3)4/h8-9,13H,5-7H2,1-4H3,(H,22,23)/t13-/m1/s1
InChIKeyWHDOJTOEZJYZFJ-CYBMUJFWSA-N
MW369.39 g/mol
LogP4.96
Rot. Bonds1

About tert-butyl (2R)-2-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90261861) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is tert-butyl (2R)-2-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID90261861
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Nametert-butyl (2R)-2-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1cc(C(F)(F)F)c2nc([C@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C18H22F3N3O2/c1-10-8-11(18(19,20)21)14-12(9-10)22-15(23-14)13-6-5-7-24(13)16(25)26-17(2,3)4/h8-9,13H,5-7H2,1-4H3,(H,22,23)/t13-/m1/s1
InChIKeyWHDOJTOEZJYZFJ-CYBMUJFWSA-N
XLogP4.96
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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CID 95387216
tert-butyl 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540214
tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 66982217
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CID 59166325
tert-butyl (2S)-2-[6-(2-chloroacetyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59237071
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 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 144601486
tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 170985706
tert-butyl (2S)-2-(4,5-diethyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 102970080
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CID 76804833

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 90261861) is tert-butyl (2R)-2-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is Cc1cc(C(F)(F)F)c2nc([C@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2c1.
What is the InChIKey of tert-butyl (2R)-2-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is WHDOJTOEZJYZFJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-10-8-11(18(19,20)21)14-12(9-10)22-15(23-14)13-6-5-7-24(13)16(25)26-17(2,3)4/h8-9,13H,5-7H2,1-4H3,(H,22,23)/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 369.39 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90261861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).