butyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate

C16H20BrN3O2 — CID 89497579

IUPACbutyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC1c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C16H20BrN3O2/c1-2-3-9-22-16(21)20-8-4-5-14(20)15-18-12-7-6-11(17)10-13(12)19-15/h6-7,10,14H,2-5,8-9H2,1H3,(H,18,19)
InChIKeySHKMZTKRTHKNKO-UHFFFAOYSA-N
MW366.26 g/mol
LogP4.40
Rot. Bonds4

About butyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate

butyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 89497579) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is butyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID89497579
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Namebutyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC1c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C16H20BrN3O2/c1-2-3-9-22-16(21)20-8-4-5-14(20)15-18-12-7-6-11(17)10-13(12)19-15/h6-7,10,14H,2-5,8-9H2,1H3,(H,18,19)
InChIKeySHKMZTKRTHKNKO-UHFFFAOYSA-N
XLogP4.40
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 67172444
benzyl 2-(6-propyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 91032110
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
tert-butyl 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540214
butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 67151235
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
methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123917193
3-ethoxy-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 70753192
benzyl (2R)-2-[6-(9H-carbazol-3-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 25262655
6-bromo-2-[1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]-1H-benzimidazole
CID 123588844
tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58316320
tert-butyl (2S)-2-[6-(2-chloroacetyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59237071

Frequently Asked Questions

What is the IUPAC name of butyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of butyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate (CID 89497579) is butyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for butyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate is CCCCOC(=O)N1CCCC1c1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of butyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is SHKMZTKRTHKNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c1-2-3-9-22-16(21)20-8-4-5-14(20)15-18-12-7-6-11(17)10-13(12)19-15/h6-7,10,14H,2-5,8-9H2,1H3,(H,18,19).
What are the key properties of butyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate?
butyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 366.26 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(6-bromo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 89497579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).