tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate

C16H20BrN3O3 — CID 72942826

IUPACtert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3cc(Br)ccc32)C1
InChIInChI=1S/C16H20BrN3O3/c1-16(2,3)23-15(22)19-7-6-11(9-19)20-13-5-4-10(17)8-12(13)18-14(20)21/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,21)/t11-/m1/s1
InChIKeyUSHMUEDFMWTWPO-LLVKDONJSA-N
MW382.26 g/mol
LogP3.27
Rot. Bonds1

About tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 72942826) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID72942826
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Nametert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3cc(Br)ccc32)C1
InChIInChI=1S/C16H20BrN3O3/c1-16(2,3)23-15(22)19-7-6-11(9-19)20-13-5-4-10(17)8-12(13)18-14(20)21/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,21)/t11-/m1/s1
InChIKeyUSHMUEDFMWTWPO-LLVKDONJSA-N
XLogP3.27
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59918926
tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 18509724
tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 155348177
tert-butyl (3R)-3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate;methane
CID 162087529
tert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate
CID 90985024
6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one
CID 117207172
6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 59846683
tert-butyl (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 70015338
tert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 91201862
tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59850206
tert-butyl 4-(6-hydroxy-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 91537808
tert-butyl (3S)-3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylate
CID 170559824

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate (CID 72942826) is tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3cc(Br)ccc32)C1.
What is the InChIKey of tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is USHMUEDFMWTWPO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20BrN3O3/c1-16(2,3)23-15(22)19-7-6-11(9-19)20-13-5-4-10(17)8-12(13)18-14(20)21/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,21)/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 382.26 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 72942826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).