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

C23H25N3O2 — CID 89497610

IUPACtert-butyl (2S)-4-cyclopropyl-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESC#Cc1ccc(-c2cnc([C@@H]3C=C(C4CC4)CN3C(=O)OC(C)(C)C)[nH]2)cc1
InChIInChI=1S/C23H25N3O2/c1-5-15-6-8-17(9-7-15)19-13-24-21(25-19)20-12-18(16-10-11-16)14-26(20)22(27)28-23(2,3)4/h1,6-9,12-13,16,20H,10-11,14H2,2-4H3,(H,24,25)/t20-/m0/s1
InChIKeyMMKBIQKUBCYTMK-FQEVSTJZSA-N
MW375.47 g/mol
LogP4.69
Rot. Bonds3

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

tert-butyl (2S)-4-cyclopropyl-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 89497610) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl (2S)-4-cyclopropyl-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-cyclopropyl-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID89497610
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Nametert-butyl (2S)-4-cyclopropyl-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESC#Cc1ccc(-c2cnc([C@@H]3C=C(C4CC4)CN3C(=O)OC(C)(C)C)[nH]2)cc1
InChIInChI=1S/C23H25N3O2/c1-5-15-6-8-17(9-7-15)19-13-24-21(25-19)20-12-18(16-10-11-16)14-26(20)22(27)28-23(2,3)4/h1,6-9,12-13,16,20H,10-11,14H2,2-4H3,(H,24,25)/t20-/m0/s1
InChIKeyMMKBIQKUBCYTMK-FQEVSTJZSA-N
XLogP4.69
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate
CID 89497623
tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 86680913
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)-4-methyl-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 86702648
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 (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 (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate
CID 59533490
tert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 178128025
tert-butyl 2-methyl-5-[5-[4-[4-[2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 74409491
tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 23570724
tert-butyl 4-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 146167371

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-cyclopropyl-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-cyclopropyl-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate (CID 89497610) is tert-butyl (2S)-4-cyclopropyl-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-cyclopropyl-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-cyclopropyl-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate is C#Cc1ccc(-c2cnc([C@@H]3C=C(C4CC4)CN3C(=O)OC(C)(C)C)[nH]2)cc1.
What is the InChIKey of tert-butyl (2S)-4-cyclopropyl-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is MMKBIQKUBCYTMK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-5-15-6-8-17(9-7-15)19-13-24-21(25-19)20-12-18(16-10-11-16)14-26(20)22(27)28-23(2,3)4/h1,6-9,12-13,16,20H,10-11,14H2,2-4H3,(H,24,25)/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-4-cyclopropyl-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-4-cyclopropyl-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-cyclopropyl-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 89497610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).