tert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate

C16H21BrFN3O2 — CID 153446305

IUPACtert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate
SMILESCc1nc2c(F)cc(Br)cc2n1[C@H](C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrFN3O2/c1-9(8-19-15(22)23-16(3,4)5)21-10(2)20-14-12(18)6-11(17)7-13(14)21/h6-7,9H,8H2,1-5H3,(H,19,22)/t9-/m1/s1
InChIKeyCJQILOALVDUMSY-SECBINFHSA-N
MW386.27 g/mol
LogP4.33
Rot. Bonds3

About tert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate

tert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate (PubChem CID 153446305) has the molecular formula C16H21BrFN3O2 and a molecular weight of 386.27 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate
PubChem CID153446305
Molecular FormulaC16H21BrFN3O2
Molecular Weight386.27 g/mol
Exact Mass385.08
IUPAC Nametert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate
SMILESCc1nc2c(F)cc(Br)cc2n1[C@H](C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrFN3O2/c1-9(8-19-15(22)23-16(3,4)5)21-10(2)20-14-12(18)6-11(17)7-13(14)21/h6-7,9H,8H2,1-5H3,(H,19,22)/t9-/m1/s1
InChIKeyCJQILOALVDUMSY-SECBINFHSA-N
XLogP4.33
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-4-fluoro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylic acid
CID 141048368
ethyl 6-fluoro-7-methyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate
CID 69415486
ethyl 7-fluoro-6-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate
CID 69415422
methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate
CID 170120050
ethyl 5-methyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate
CID 69416886
tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate
CID 169468584
tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate
CID 167724582
diethyl 7-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2,6-dicarboxylate
CID 175599773
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
CID 170432275
ethyl 7-chloro-5-methyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate
CID 69415607
tert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate
CID 175520064

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate (CID 153446305) is tert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate is Cc1nc2c(F)cc(Br)cc2n1[C@H](C)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate?
The InChIKey is CJQILOALVDUMSY-SECBINFHSA-N. The full InChI is InChI=1S/C16H21BrFN3O2/c1-9(8-19-15(22)23-16(3,4)5)21-10(2)20-14-12(18)6-11(17)7-13(14)21/h6-7,9H,8H2,1-5H3,(H,19,22)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate?
tert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate has a molecular weight of 386.27 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate is sourced from PubChem (CID 153446305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).