tert-butyl 2-ethyl-5-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate

C20H25N3O2 — CID 91253473

IUPACtert-butyl 2-ethyl-5-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
SMILESC#Cc1ccc2nc(C3CCC(CC)N3C(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C20H25N3O2/c1-6-13-8-10-15-16(12-13)22-18(21-15)17-11-9-14(7-2)23(17)19(24)25-20(3,4)5/h1,8,10,12,14,17H,7,9,11H2,2-5H3,(H,21,22)
InChIKeyHUPPNHLIUSHIQM-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.39
Rot. Bonds2

About tert-butyl 2-ethyl-5-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl 2-ethyl-5-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 91253473) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl 2-ethyl-5-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-5-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID91253473
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Nametert-butyl 2-ethyl-5-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
SMILESC#Cc1ccc2nc(C3CCC(CC)N3C(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C20H25N3O2/c1-6-13-8-10-15-16(12-13)22-18(21-15)17-11-9-14(7-2)23(17)19(24)25-20(3,4)5/h1,8,10,12,14,17H,7,9,11H2,2-5H3,(H,21,22)
InChIKeyHUPPNHLIUSHIQM-UHFFFAOYSA-N
XLogP4.39
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-5-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-5-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate (CID 91253473) is tert-butyl 2-ethyl-5-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-5-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-5-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate is C#Cc1ccc2nc(C3CCC(CC)N3C(=O)OC(C)(C)C)[nH]c2c1.
What is the InChIKey of tert-butyl 2-ethyl-5-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is HUPPNHLIUSHIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-6-13-8-10-15-16(12-13)22-18(21-15)17-11-9-14(7-2)23(17)19(24)25-20(3,4)5/h1,8,10,12,14,17H,7,9,11H2,2-5H3,(H,21,22).
What are the key properties of tert-butyl 2-ethyl-5-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-ethyl-5-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-5-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91253473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).