tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C17H23N3O2S — CID 155068661

IUPACtert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)s1
InChIInChI=1S/C17H23N3O2S/c1-11-7-8-14(23-11)12-10-18-15(19-12)13-6-5-9-20(13)16(21)22-17(2,3)4/h7-8,10,13H,5-6,9H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyBMKUFQAEVKPUHE-ZDUSSCGKSA-N
MW333.46 g/mol
LogP4.52
Rot. Bonds2

About tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 155068661) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID155068661
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Nametert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)s1
InChIInChI=1S/C17H23N3O2S/c1-11-7-8-14(23-11)12-10-18-15(19-12)13-6-5-9-20(13)16(21)22-17(2,3)4/h7-8,10,13H,5-6,9H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyBMKUFQAEVKPUHE-ZDUSSCGKSA-N
XLogP4.52
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate
CID 58516300
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611584
tert-butyl 2-[5-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 138469664
tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58427078
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70831233
tert-butyl (2S)-2-[5-(4-methylnaphthalen-1-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58315843
tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67517415
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610504
tert-butyl (2R)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67507030
tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611525

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 155068661) is tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is Cc1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)s1.
What is the InChIKey of tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is BMKUFQAEVKPUHE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-11-7-8-14(23-11)12-10-18-15(19-12)13-6-5-9-20(13)16(21)22-17(2,3)4/h7-8,10,13H,5-6,9H2,1-4H3,(H,18,19)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 333.46 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155068661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).