tert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H26N4O3 — CID 155449656

IUPACtert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCn1c(=O)[nH]c2cccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c21
InChIInChI=1S/C19H26N4O3/c1-19(2,3)26-18(25)23-12-8-9-13(23)11-22(10-12)15-7-5-6-14-16(15)21(4)17(24)20-14/h5-7,12-13H,8-11H2,1-4H3,(H,20,24)/t12-,13+
InChIKeyBXHPOTXKQGJODC-BETUJISGSA-N
MW358.44 g/mol
LogP2.45
Rot. Bonds1

About tert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 155449656) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID155449656
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nametert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCn1c(=O)[nH]c2cccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c21
InChIInChI=1S/C19H26N4O3/c1-19(2,3)26-18(25)23-12-8-9-13(23)11-22(10-12)15-7-5-6-14-16(15)21(4)17(24)20-14/h5-7,12-13H,8-11H2,1-4H3,(H,20,24)/t12-,13+
InChIKeyBXHPOTXKQGJODC-BETUJISGSA-N
XLogP2.45
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170238998
tert-butyl 3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177022191
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazine-1-carboxylate
CID 169121094
tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164518051
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 84814701
tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164809930
tert-butyl 3-pyridin-2-yl-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 71924163
tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163989040
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 139578277
tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661604

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 155449656) is tert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cn1c(=O)[nH]c2cccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c21.
What is the InChIKey of tert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BXHPOTXKQGJODC-BETUJISGSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-19(2,3)26-18(25)23-12-8-9-13(23)11-22(10-12)15-7-5-6-14-16(15)21(4)17(24)20-14/h5-7,12-13H,8-11H2,1-4H3,(H,20,24)/t12-,13+.
What are the key properties of tert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 155449656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).