tert-butyl 3-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)-2-oxopyrrolidine-1-carboxylate

C23H25N3O4 — CID 54152339

IUPACtert-butyl 3-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)-2-oxopyrrolidine-1-carboxylate
SMILESCOc1ccc(C2CCN(C(=O)OC(C)(C)C)C2=O)c2nc(-c3ccccc3)[nH]c12
InChIInChI=1S/C23H25N3O4/c1-23(2,3)30-22(28)26-13-12-16(21(26)27)15-10-11-17(29-4)19-18(15)24-20(25-19)14-8-6-5-7-9-14/h5-11,16H,12-13H2,1-4H3,(H,24,25)
InChIKeyOIPLMVRIHFVPDW-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.49
Rot. Bonds3

About tert-butyl 3-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)-2-oxopyrrolidine-1-carboxylate

tert-butyl 3-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 54152339) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is tert-butyl 3-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)-2-oxopyrrolidine-1-carboxylate
PubChem CID54152339
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nametert-butyl 3-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)-2-oxopyrrolidine-1-carboxylate
SMILESCOc1ccc(C2CCN(C(=O)OC(C)(C)C)C2=O)c2nc(-c3ccccc3)[nH]c12
InChIInChI=1S/C23H25N3O4/c1-23(2,3)30-22(28)26-13-12-16(21(26)27)15-10-11-17(29-4)19-18(15)24-20(25-19)14-8-6-5-7-9-14/h5-11,16H,12-13H2,1-4H3,(H,24,25)
InChIKeyOIPLMVRIHFVPDW-UHFFFAOYSA-N
XLogP4.49
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)-2-oxopyrrolidine-1-carboxylate (CID 54152339) is tert-butyl 3-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)-2-oxopyrrolidine-1-carboxylate is COc1ccc(C2CCN(C(=O)OC(C)(C)C)C2=O)c2nc(-c3ccccc3)[nH]c12.
What is the InChIKey of tert-butyl 3-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is OIPLMVRIHFVPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-23(2,3)30-22(28)26-13-12-16(21(26)27)15-10-11-17(29-4)19-18(15)24-20(25-19)14-8-6-5-7-9-14/h5-11,16H,12-13H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl 3-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 54152339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).