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

C24H28ClN3O3 — CID 71630322

IUPACtert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H28ClN3O3/c1-24(2,3)31-23(29)27-13-12-18(14-27)16-30-22-26-20-6-4-5-7-21(20)28(22)15-17-8-10-19(25)11-9-17/h4-11,18H,12-16H2,1-3H3
InChIKeyWKOVJLRKVONHSU-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.37
Rot. Bonds5

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

tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 71630322) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID71630322
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Nametert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H28ClN3O3/c1-24(2,3)31-23(29)27-13-12-18(14-27)16-30-22-26-20-6-4-5-7-21(20)28(22)15-17-8-10-19(25)11-9-17/h4-11,18H,12-16H2,1-3H3
InChIKeyWKOVJLRKVONHSU-UHFFFAOYSA-N
XLogP5.37
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97171333
tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97171346
tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71630319
tert-butyl (3S)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97172432
tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97176615
tert-butyl (3R)-3-[[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97172298
tert-butyl (3S)-3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171751
tert-butyl (2S)-2-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97168205
tert-butyl (3R)-3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 97166836
tert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate
CID 71629538
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71631787

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 71630322) is tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is WKOVJLRKVONHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-24(2,3)31-23(29)27-13-12-18(14-27)16-30-22-26-20-6-4-5-7-21(20)28(22)15-17-8-10-19(25)11-9-17/h4-11,18H,12-16H2,1-3H3.
What are the key properties of tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 441.96 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71630322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).