tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate

C17H22BrN3O4 — CID 36697542

IUPACtert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cn2c(=O)oc3cc(Br)ccc32)CC1
InChIInChI=1S/C17H22BrN3O4/c1-17(2,3)25-15(22)20-8-6-19(7-9-20)11-21-13-5-4-12(18)10-14(13)24-16(21)23/h4-5,10H,6-9,11H2,1-3H3
InChIKeyRFIYKHGEYTUWKO-UHFFFAOYSA-N
MW412.28 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate (PubChem CID 36697542) has the molecular formula C17H22BrN3O4 and a molecular weight of 412.28 g/mol. Its IUPAC name is tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate
PubChem CID36697542
Molecular FormulaC17H22BrN3O4
Molecular Weight412.28 g/mol
Exact Mass411.08
IUPAC Nametert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cn2c(=O)oc3cc(Br)ccc32)CC1
InChIInChI=1S/C17H22BrN3O4/c1-17(2,3)25-15(22)20-8-6-19(7-9-20)11-21-13-5-4-12(18)10-14(13)24-16(21)23/h4-5,10H,6-9,11H2,1-3H3
InChIKeyRFIYKHGEYTUWKO-UHFFFAOYSA-N
XLogP2.87
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate
CID 126649441
tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 46513566
ethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate
CID 10344988
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 163265449
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate
CID 139415832
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017
tert-butyl 4-[3-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carboxylate
CID 156708848
tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 38152008
6-benzoyl-3-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-one
CID 3062964
tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate
CID 156501542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate (CID 36697542) is tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cn2c(=O)oc3cc(Br)ccc32)CC1.
What is the InChIKey of tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate?
The InChIKey is RFIYKHGEYTUWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O4/c1-17(2,3)25-15(22)20-8-6-19(7-9-20)11-21-13-5-4-12(18)10-14(13)24-16(21)23/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate has a molecular weight of 412.28 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 36697542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).