tert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate

C19H22BrNO4 — CID 66968171

IUPACtert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C19H22BrNO4/c1-19(2,3)25-18(23)21-9-5-4-6-14(21)17(22)16-11-12-10-13(20)7-8-15(12)24-16/h7-8,10-11,14H,4-6,9H2,1-3H3
InChIKeyVKIOPDGUMAMNNI-UHFFFAOYSA-N
MW408.29 g/mol
LogP5.17
Rot. Bonds2

About tert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate

tert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate (PubChem CID 66968171) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate
PubChem CID66968171
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Nametert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C19H22BrNO4/c1-19(2,3)25-18(23)21-9-5-4-6-14(21)17(22)16-11-12-10-13(20)7-8-15(12)24-16/h7-8,10-11,14H,4-6,9H2,1-3H3
InChIKeyVKIOPDGUMAMNNI-UHFFFAOYSA-N
XLogP5.17
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.29
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate
CID 58316016
tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 56545526
tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173131
tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate
CID 58427205
2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59610406
4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 123642469
tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 97177305
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056
tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate
CID 66967843
tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253
tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632837
tert-butyl (2R)-2-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
CID 130131589

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate (CID 66968171) is tert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(=O)c1cc2cc(Br)ccc2o1.
What is the InChIKey of tert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate?
The InChIKey is VKIOPDGUMAMNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4/c1-19(2,3)25-18(23)21-9-5-4-6-14(21)17(22)16-11-12-10-13(20)7-8-15(12)24-16/h7-8,10-11,14H,4-6,9H2,1-3H3.
What are the key properties of tert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate?
tert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate has a molecular weight of 408.29 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-1-benzofuran-2-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 66968171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).