tert-butyl 3-cyclobutylbenzimidazole-5-carboxylate

C16H20N2O2 — CID 170646085

IUPACtert-butyl 3-cyclobutylbenzimidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2ncn(C3CCC3)c2c1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)11-7-8-13-14(9-11)18(10-17-13)12-5-4-6-12/h7-10,12H,4-6H2,1-3H3
InChIKeyBCJIUYIBYARCSB-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl 3-cyclobutylbenzimidazole-5-carboxylate

tert-butyl 3-cyclobutylbenzimidazole-5-carboxylate (PubChem CID 170646085) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is tert-butyl 3-cyclobutylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyclobutylbenzimidazole-5-carboxylate
PubChem CID170646085
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nametert-butyl 3-cyclobutylbenzimidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2ncn(C3CCC3)c2c1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)11-7-8-13-14(9-11)18(10-17-13)12-5-4-6-12/h7-10,12H,4-6H2,1-3H3
InChIKeyBCJIUYIBYARCSB-UHFFFAOYSA-N
XLogP3.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyclopropylbenzimidazol-5-yl)ethanone
CID 83880677
3-(1-cyclopentylpiperidin-4-yl)benzimidazole-5-carboxylic acid
CID 68611173
3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 82791330
3-(3-methoxycyclopentyl)benzimidazole-5-carboxylic acid
CID 114118188
6-chloro-1-cyclobutylbenzimidazole
CID 126553044
3-(1-methyl-6-oxopiperidin-3-yl)benzimidazole-5-carboxylic acid
CID 82790720
3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
CID 82790331
2-[1-cyclobutyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
CID 170646070
tert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate
CID 170646106
3-cyclopropyl-N-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]benzimidazole-5-carboxamide
CID 155944024
tert-butyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-yl)benzimidazole-5-carboxylate
CID 175576485
tert-butyl 3-bromo-4-formylbenzoate
CID 86076284

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclobutylbenzimidazole-5-carboxylate?
The IUPAC name of tert-butyl 3-cyclobutylbenzimidazole-5-carboxylate (CID 170646085) is tert-butyl 3-cyclobutylbenzimidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-cyclobutylbenzimidazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-cyclobutylbenzimidazole-5-carboxylate is CC(C)(C)OC(=O)c1ccc2ncn(C3CCC3)c2c1.
What is the InChIKey of tert-butyl 3-cyclobutylbenzimidazole-5-carboxylate?
The InChIKey is BCJIUYIBYARCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)11-7-8-13-14(9-11)18(10-17-13)12-5-4-6-12/h7-10,12H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-cyclobutylbenzimidazole-5-carboxylate?
tert-butyl 3-cyclobutylbenzimidazole-5-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclobutylbenzimidazole-5-carboxylate is sourced from PubChem (CID 170646085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).