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

C27H31N3O4 — CID 59450064

IUPACtert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1
InChIInChI=1S/C27H31N3O4/c1-5-33-25(31)21-14-10-19(11-15-21)18-8-12-20(13-9-18)22-17-28-24(29-22)23-7-6-16-30(23)26(32)34-27(2,3)4/h8-15,17,23H,5-7,16H2,1-4H3,(H,28,29)/t23-/m0/s1
InChIKeyUTGYPCOAMGBJDK-QHCPKHFHSA-N
MW461.56 g/mol
LogP5.99
Rot. Bonds5

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

tert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59450064) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59450064
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Nametert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1
InChIInChI=1S/C27H31N3O4/c1-5-33-25(31)21-14-10-19(11-15-21)18-8-12-20(13-9-18)22-17-28-24(29-22)23-7-6-16-30(23)26(32)34-27(2,3)4/h8-15,17,23H,5-7,16H2,1-4H3,(H,28,29)/t23-/m0/s1
InChIKeyUTGYPCOAMGBJDK-QHCPKHFHSA-N
XLogP5.99
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
CID 155307667
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 25229877
tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123276464
tert-butyl 2-[3-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 68588273
tert-butyl (2S)-2-[3-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 59345130
tert-butyl 4-ethyl-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 67387194
tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67224828
tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70831233
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-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66749014

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 59450064) is tert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CCOC(=O)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is UTGYPCOAMGBJDK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-5-33-25(31)21-14-10-19(11-15-21)18-8-12-20(13-9-18)22-17-28-24(29-22)23-7-6-16-30(23)26(32)34-27(2,3)4/h8-15,17,23H,5-7,16H2,1-4H3,(H,28,29)/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59450064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).