tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate

C23H27FN4O2 — CID 71629675

IUPACtert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc3ccccc3n2Cc2ccccc2F)C1
InChIInChI=1S/C23H27FN4O2/c1-23(2,3)30-22(29)27-13-12-17(15-27)25-21-26-19-10-6-7-11-20(19)28(21)14-16-8-4-5-9-18(16)24/h4-11,17H,12-15H2,1-3H3,(H,25,26)
InChIKeyTYSVXTKRCSYJFF-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 71629675) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID71629675
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Nametert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc3ccccc3n2Cc2ccccc2F)C1
InChIInChI=1S/C23H27FN4O2/c1-23(2,3)30-22(29)27-13-12-17(15-27)25-21-26-19-10-6-7-11-20(19)28(21)14-16-8-4-5-9-18(16)24/h4-11,17H,12-15H2,1-3H3,(H,25,26)
InChIKeyTYSVXTKRCSYJFF-UHFFFAOYSA-N
XLogP4.64
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171751
tert-butyl 4-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 71647197
tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 71634452
tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97171346
tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171748
tert-butyl (3S)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171747
tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 97166848
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174166
tert-butyl (3S)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97172432
tert-butyl (3R)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176607
tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate (CID 71629675) is tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc3ccccc3n2Cc2ccccc2F)C1.
What is the InChIKey of tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is TYSVXTKRCSYJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-23(2,3)30-22(29)27-13-12-17(15-27)25-21-26-19-10-6-7-11-20(19)28(21)14-16-8-4-5-9-18(16)24/h4-11,17H,12-15H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 410.49 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71629675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).