2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid

C13H14BrN3O2 — CID 66750526

IUPAC2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1c1nc2ccc(CBr)cc2[nH]1
InChIInChI=1S/C13H14BrN3O2/c14-7-8-3-4-9-10(6-8)16-12(15-9)11-2-1-5-17(11)13(18)19/h3-4,6,11H,1-2,5,7H2,(H,15,16)(H,18,19)
InChIKeyUUGMVCYIXFMOFJ-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.27
Rot. Bonds2

About 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid

2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 66750526) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID66750526
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1c1nc2ccc(CBr)cc2[nH]1
InChIInChI=1S/C13H14BrN3O2/c14-7-8-3-4-9-10(6-8)16-12(15-9)11-2-1-5-17(11)13(18)19/h3-4,6,11H,1-2,5,7H2,(H,15,16)(H,18,19)
InChIKeyUUGMVCYIXFMOFJ-UHFFFAOYSA-N
XLogP3.27
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540214
tert-butyl 2-[6-[[N-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540403
tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 170985706
2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
CID 160567212
2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95871688
benzyl 2-(6-propyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 91032110
(2R)-2-(diethylamino)-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 59540106
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
1-[2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-[[2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]imidazolidin-2-one
CID 46869009
2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95206662
(2S)-1-(2-phenylacetyl)-N-[4-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]pyrrolidine-2-carboxamide
CID 59450033
tert-butyl 2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66982100

Frequently Asked Questions

What is the IUPAC name of 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 66750526) is 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCCC1c1nc2ccc(CBr)cc2[nH]1.
What is the InChIKey of 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is UUGMVCYIXFMOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c14-7-8-3-4-9-10(6-8)16-12(15-9)11-2-1-5-17(11)13(18)19/h3-4,6,11H,1-2,5,7H2,(H,15,16)(H,18,19).
What are the key properties of 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid?
2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 324.18 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66750526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).