tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate

C19H23BrN2O4 — CID 46513566

IUPACtert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)oc2ccc(Br)cc12
InChIInChI=1S/C19H23BrN2O4/c1-12-14-11-13(20)5-6-15(14)25-16(12)17(23)21-7-9-22(10-8-21)18(24)26-19(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyVADBXGZFECGWPV-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.20
Rot. Bonds1

About tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate

tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate (PubChem CID 46513566) has the molecular formula C19H23BrN2O4 and a molecular weight of 423.31 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
PubChem CID46513566
Molecular FormulaC19H23BrN2O4
Molecular Weight423.31 g/mol
Exact Mass422.08
IUPAC Nametert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)oc2ccc(Br)cc12
InChIInChI=1S/C19H23BrN2O4/c1-12-14-11-13(20)5-6-15(14)25-16(12)17(23)21-7-9-22(10-8-21)18(24)26-19(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyVADBXGZFECGWPV-UHFFFAOYSA-N
XLogP4.20
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 95752677
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 986583
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112763030
tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate
CID 139415832
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
CID 95751379
(5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370952
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
CID 119662106
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 95752295
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride
CID 52985233
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112802751
tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678088
2-[4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 60516779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate (CID 46513566) is tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate is Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)oc2ccc(Br)cc12.
What is the InChIKey of tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is VADBXGZFECGWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O4/c1-12-14-11-13(20)5-6-15(14)25-16(12)17(23)21-7-9-22(10-8-21)18(24)26-19(2,3)4/h5-6,11H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate?
tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 423.31 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 46513566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).