tert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate

C23H25Cl2N3O3 — CID 71629538

IUPACtert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C23H25Cl2N3O3/c1-23(2,3)31-22(29)27-11-10-17(14-27)30-21-26-19-6-4-5-7-20(19)28(21)13-15-8-9-16(24)12-18(15)25/h4-9,12,17H,10-11,13-14H2,1-3H3/t17-/m1/s1
InChIKeyQCXDJCGAVXINAK-QGZVFWFLSA-N
MW462.38 g/mol
LogP5.78
Rot. Bonds4

About tert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate (PubChem CID 71629538) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is tert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate
PubChem CID71629538
Molecular FormulaC23H25Cl2N3O3
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC Nametert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C23H25Cl2N3O3/c1-23(2,3)31-22(29)27-11-10-17(14-27)30-21-26-19-6-4-5-7-20(19)28(21)13-15-8-9-16(24)12-18(15)25/h4-9,12,17H,10-11,13-14H2,1-3H3/t17-/m1/s1
InChIKeyQCXDJCGAVXINAK-QGZVFWFLSA-N
XLogP5.78
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 71630322
tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97171346
tert-butyl N-[(3S)-1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate
CID 97166954
tert-butyl (3S)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97172432
tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate
CID 71629736
tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97176615
tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate
CID 71629675
tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97171333
tert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate
CID 97177022
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
tert-butyl (3S)-3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171751
tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71630319

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate (CID 71629538) is tert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Oc2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of tert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is QCXDJCGAVXINAK-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3/c1-23(2,3)31-22(29)27-11-10-17(14-27)30-21-26-19-6-4-5-7-20(19)28(21)13-15-8-9-16(24)12-18(15)25/h4-9,12,17H,10-11,13-14H2,1-3H3/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 462.38 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 71629538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).