tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C17H21BrFN3O3 — CID 155348177

IUPACtert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2c(=O)[nH]c3cc(F)c(Br)cc32)C1
InChIInChI=1S/C17H21BrFN3O3/c1-17(2,3)25-16(24)21-6-4-5-10(9-21)22-14-7-11(18)12(19)8-13(14)20-15(22)23/h7-8,10H,4-6,9H2,1-3H3,(H,20,23)
InChIKeyNMEZSUYRFXAMFB-UHFFFAOYSA-N
MW414.28 g/mol
LogP3.80
Rot. Bonds1

About tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 155348177) has the molecular formula C17H21BrFN3O3 and a molecular weight of 414.28 g/mol. Its IUPAC name is tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
PubChem CID155348177
Molecular FormulaC17H21BrFN3O3
Molecular Weight414.28 g/mol
Exact Mass413.08
IUPAC Nametert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2c(=O)[nH]c3cc(F)c(Br)cc32)C1
InChIInChI=1S/C17H21BrFN3O3/c1-17(2,3)25-16(24)21-6-4-5-10(9-21)22-14-7-11(18)12(19)8-13(14)20-15(22)23/h7-8,10H,4-6,9H2,1-3H3,(H,20,23)
InChIKeyNMEZSUYRFXAMFB-UHFFFAOYSA-N
XLogP3.80
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59918926
tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 72942826
6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 59846683
5-bromo-3-cyclopropyl-6-fluoro-1H-benzimidazol-2-one
CID 177301925
tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate
CID 155679472
tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
CID 118620629
tert-butyl 3-[6-bromo-5-fluoro-3-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 155348226
tert-butyl (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 70015338
tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate
CID 163321047
tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59850206
tert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 91201862
acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 160656647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 155348177) is tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2c(=O)[nH]c3cc(F)c(Br)cc32)C1.
What is the InChIKey of tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The InChIKey is NMEZSUYRFXAMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFN3O3/c1-17(2,3)25-16(24)21-6-4-5-10(9-21)22-14-7-11(18)12(19)8-13(14)20-15(22)23/h7-8,10H,4-6,9H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 414.28 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 155348177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).