tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate

C23H27BrN4O2 — CID 97174152

IUPACtert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2nc3ccccc3n2Cc2ccc(Br)cc2)C1
InChIInChI=1S/C23H27BrN4O2/c1-23(2,3)30-22(29)25-18-12-13-27(15-18)21-26-19-6-4-5-7-20(19)28(21)14-16-8-10-17(24)11-9-16/h4-11,18H,12-15H2,1-3H3,(H,25,29)/t18-/m0/s1
InChIKeyARTVTJCPDXJKJU-SFHVURJKSA-N
MW471.40 g/mol
LogP4.95
Rot. Bonds4

About tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 97174152) has the molecular formula C23H27BrN4O2 and a molecular weight of 471.40 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID97174152
Molecular FormulaC23H27BrN4O2
Molecular Weight471.40 g/mol
Exact Mass470.13
IUPAC Nametert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2nc3ccccc3n2Cc2ccc(Br)cc2)C1
InChIInChI=1S/C23H27BrN4O2/c1-23(2,3)30-22(29)25-18-12-13-27(15-18)21-26-19-6-4-5-7-20(19)28(21)14-16-8-10-17(24)11-9-16/h4-11,18H,12-15H2,1-3H3,(H,25,29)/t18-/m0/s1
InChIKeyARTVTJCPDXJKJU-SFHVURJKSA-N
XLogP4.95
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174156
tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
CID 97168181
tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174166
tert-butyl (3S)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171747
tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171748
tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 71632313
tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate
CID 69136344
tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate
CID 97177035
tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160
tert-butyl N-[[(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174396
tert-butyl N-methyl-N-[(3S)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
CID 97166947
tert-butyl N-[(3R)-1-(3-methoxyquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 71648476

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate (CID 97174152) is tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2nc3ccccc3n2Cc2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is ARTVTJCPDXJKJU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27BrN4O2/c1-23(2,3)30-22(29)25-18-12-13-27(15-18)21-26-19-6-4-5-7-20(19)28(21)14-16-8-10-17(24)11-9-16/h4-11,18H,12-15H2,1-3H3,(H,25,29)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 471.40 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 97174152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).