tert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C25H28N4O3 — CID 71631428

IUPACtert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1nc2ccccc2n1Cc1ccccc1C#N
InChIInChI=1S/C25H28N4O3/c1-25(2,3)32-24(30)28-14-8-11-20(28)17-31-23-27-21-12-6-7-13-22(21)29(23)16-19-10-5-4-9-18(19)15-26/h4-7,9-10,12-13,20H,8,11,14,16-17H2,1-3H3
InChIKeyLWBLYKUVOYHXKV-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.73
Rot. Bonds5

About tert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 71631428) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID71631428
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Nametert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1nc2ccccc2n1Cc1ccccc1C#N
InChIInChI=1S/C25H28N4O3/c1-25(2,3)32-24(30)28-14-8-11-20(28)17-31-23-27-21-12-6-7-13-22(21)29(23)16-19-10-5-4-9-18(19)15-26/h4-7,9-10,12-13,20H,8,11,14,16-17H2,1-3H3
InChIKeyLWBLYKUVOYHXKV-UHFFFAOYSA-N
XLogP4.73
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-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 (2S)-2-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97168205
tert-butyl 2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71631787
tert-butyl 2-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71631783
tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97176615
tert-butyl 2-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 71634611
tert-butyl 2-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631412
tert-butyl (3S)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97172432
tert-butyl (2S)-2-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168351
tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631416
tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173574
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97172663
tert-butyl (2R)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 71631428) is tert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COc1nc2ccccc2n1Cc1ccccc1C#N.
What is the InChIKey of tert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is LWBLYKUVOYHXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-25(2,3)32-24(30)28-14-8-11-20(28)17-31-23-27-21-12-6-7-13-22(21)29(23)16-19-10-5-4-9-18(19)15-26/h4-7,9-10,12-13,20H,8,11,14,16-17H2,1-3H3.
What are the key properties of tert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71631428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).