tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate

C21H25N3O2 — CID 86680913

IUPACtert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
SMILESC#Cc1ccc(-c2cnc([C@@H]3C[C@H](C)CN3C(=O)OC(C)(C)C)[nH]2)cc1
InChIInChI=1S/C21H25N3O2/c1-6-15-7-9-16(10-8-15)17-12-22-19(23-17)18-11-14(2)13-24(18)20(25)26-21(3,4)5/h1,7-10,12,14,18H,11,13H2,2-5H3,(H,22,23)/t14-,18-/m0/s1
InChIKeyGPOSDUGVZANGIF-KSSFIOAISA-N
MW351.45 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 86680913) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
PubChem CID86680913
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Nametert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
SMILESC#Cc1ccc(-c2cnc([C@@H]3C[C@H](C)CN3C(=O)OC(C)(C)C)[nH]2)cc1
InChIInChI=1S/C21H25N3O2/c1-6-15-7-9-16(10-8-15)17-12-22-19(23-17)18-11-14(2)13-24(18)20(25)26-21(3,4)5/h1,7-10,12,14,18H,11,13H2,2-5H3,(H,22,23)/t14-,18-/m0/s1
InChIKeyGPOSDUGVZANGIF-KSSFIOAISA-N
XLogP4.38
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123240026
tert-butyl (2S)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 118928218
tert-butyl 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123162330
tert-butyl 4-methyl-2-[5-[4-[6-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 77483536
tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 67682758
(2S,4S)-4-methyl-2-[5-[4-[4-[2-[(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67397336
tert-butyl (2S)-4-cyclopropyl-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 89497610
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
CID 56962039
tert-butyl (3S,5R)-3-[5-[2-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 131967607
tert-butyl (2S,4S)-2-[5-[2-[3-deuterio-4-[2-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 123893929
(2S,4S)-4-methyl-2-[5-[4-(2-trimethylsilylethynyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67424723
tert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate
CID 89497623

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate (CID 86680913) is tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate is C#Cc1ccc(-c2cnc([C@@H]3C[C@H](C)CN3C(=O)OC(C)(C)C)[nH]2)cc1.
What is the InChIKey of tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is GPOSDUGVZANGIF-KSSFIOAISA-N. The full InChI is InChI=1S/C21H25N3O2/c1-6-15-7-9-16(10-8-15)17-12-22-19(23-17)18-11-14(2)13-24(18)20(25)26-21(3,4)5/h1,7-10,12,14,18H,11,13H2,2-5H3,(H,22,23)/t14-,18-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 86680913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).