tert-butyl 5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C18H22N4O3 — CID 76741279

IUPACtert-butyl 5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H22N4O3/c1-18(2,3)25-17(24)22-10-11-8-12(22)9-21(11)16(23)15-19-13-6-4-5-7-14(13)20-15/h4-7,11-12H,8-10H2,1-3H3,(H,19,20)
InChIKeyRLNULIUJBWSOEK-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.40
Rot. Bonds1

About tert-butyl 5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 76741279) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is tert-butyl 5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID76741279
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nametert-butyl 5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H22N4O3/c1-18(2,3)25-17(24)22-10-11-8-12(22)9-21(11)16(23)15-19-13-6-4-5-7-14(13)20-15/h4-7,11-12H,8-10H2,1-3H3,(H,19,20)
InChIKeyRLNULIUJBWSOEK-UHFFFAOYSA-N
XLogP2.40
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(6-methyl-1H-indol-2-yl)butane-1,4-dione
CID 58286392
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71631503
tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631416
tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate
CID 71629736
aziridin-1-yl(1H-benzimidazol-2-yl)methanone
CID 45077903
(2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(1H-indol-2-yl)butane-1,4-dione
CID 58286464
N-[1-[5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-6-fluoro-5-phosphanyl-1H-indole-2-carboxamide
CID 91244855
N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 67072546
tert-butyl 2-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 78806775
tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906255
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 76741279) is tert-butyl 5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2C(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl 5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RLNULIUJBWSOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-18(2,3)25-17(24)22-10-11-8-12(22)9-21(11)16(23)15-19-13-6-4-5-7-14(13)20-15/h4-7,11-12H,8-10H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl 5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 76741279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).