tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C25H28N4O3 — CID 97171333

IUPACtert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COc2nc3ccccc3n2Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C25H28N4O3/c1-25(2,3)32-24(30)28-13-12-20(15-28)17-31-23-27-21-6-4-5-7-22(21)29(23)16-19-10-8-18(14-26)9-11-19/h4-11,20H,12-13,15-17H2,1-3H3/t20-/m0/s1
InChIKeyKCUHAKLFGWMVGX-FQEVSTJZSA-N
MW432.52 g/mol
LogP4.59
Rot. Bonds5

About tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 97171333) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID97171333
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Nametert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COc2nc3ccccc3n2Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C25H28N4O3/c1-25(2,3)32-24(30)28-13-12-20(15-28)17-31-23-27-21-6-4-5-7-22(21)29(23)16-19-10-8-18(14-26)9-11-19/h4-11,20H,12-13,15-17H2,1-3H3/t20-/m0/s1
InChIKeyKCUHAKLFGWMVGX-FQEVSTJZSA-N
XLogP4.59
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 ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 71630322
tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71630319
tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97171346
tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97176615
tert-butyl (3S)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97172432
tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 97166833
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 N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 71632313
tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97171142
tert-butyl (3S)-3-[[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97168195

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 97171333) is tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](COc2nc3ccccc3n2Cc2ccc(C#N)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is KCUHAKLFGWMVGX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-25(2,3)32-24(30)28-13-12-20(15-28)17-31-23-27-21-6-4-5-7-22(21)29(23)16-19-10-8-18(14-26)9-11-19/h4-11,20H,12-13,15-17H2,1-3H3/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97171333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).