tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate

C16H22BrN3O3 — CID 86699027

IUPACtert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate
SMILESCO[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C16H22BrN3O3/c1-9(22-5)13(20-15(21)23-16(2,3)4)14-18-11-7-6-10(17)8-12(11)19-14/h6-9,13H,1-5H3,(H,18,19)(H,20,21)/t9-,13+/m1/s1
InChIKeyQBWWJPHYNREXQF-RNCFNFMXSA-N
MW384.27 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate

tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate (PubChem CID 86699027) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate
PubChem CID86699027
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Nametert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate
SMILESCO[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C16H22BrN3O3/c1-9(22-5)13(20-15(21)23-16(2,3)4)14-18-11-7-6-10(17)8-12(11)19-14/h6-9,13H,1-5H3,(H,18,19)(H,20,21)/t9-,13+/m1/s1
InChIKeyQBWWJPHYNREXQF-RNCFNFMXSA-N
XLogP3.93
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate
CID 178001622
tert-butyl N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 69315401
tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 131748705
tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate
CID 70229286
tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate
CID 69192485
tert-butyl N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]carbamate
CID 67048287
tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate
CID 131748686
tert-butyl N-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]carbamate
CID 70920856
6-bromo-2-(1-chloroethyl)-1H-benzimidazole
CID 47003349
6-bromo-2-(1-chloroethyl)-1H-benzimidazole;hydrochloride
CID 47003348
tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate
CID 118234237
6-bromo-2-(1-cyclopropylethyl)-1H-benzimidazole
CID 83154051

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate (CID 86699027) is tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate is CO[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate?
The InChIKey is QBWWJPHYNREXQF-RNCFNFMXSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c1-9(22-5)13(20-15(21)23-16(2,3)4)14-18-11-7-6-10(17)8-12(11)19-14/h6-9,13H,1-5H3,(H,18,19)(H,20,21)/t9-,13+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate?
tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate has a molecular weight of 384.27 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxypropyl]carbamate is sourced from PubChem (CID 86699027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).