tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate

C16H20BrN3O3 — CID 139415832

IUPACtert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2noc3ccc(Br)cc23)CC1
InChIInChI=1S/C16H20BrN3O3/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)14-12-10-11(17)4-5-13(12)23-18-14/h4-5,10H,6-9H2,1-3H3
InChIKeyIUMCAWBWMJJUDE-UHFFFAOYSA-N
MW382.26 g/mol
LogP3.65
Rot. Bonds1

About tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate

tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate (PubChem CID 139415832) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate
PubChem CID139415832
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Nametert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2noc3ccc(Br)cc23)CC1
InChIInChI=1S/C16H20BrN3O3/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)14-12-10-11(17)4-5-13(12)23-18-14/h4-5,10H,6-9H2,1-3H3
InChIKeyIUMCAWBWMJJUDE-UHFFFAOYSA-N
XLogP3.65
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 46513566
tert-butyl 4-(6-bromo-3-chloroquinolin-2-yl)piperazine-1-carboxylate
CID 166485382
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
4-(6-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid
CID 170168293
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 21062855
tert-butyl 4-(7-methylfuro[3,2-c]pyridin-4-yl)piperazine-1-carboxylate
CID 67125779
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616
tert-butyl 4-(6-bromothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 86718055
tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 66524905

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate (CID 139415832) is tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2noc3ccc(Br)cc23)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate?
The InChIKey is IUMCAWBWMJJUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)14-12-10-11(17)4-5-13(12)23-18-14/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate has a molecular weight of 382.26 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 139415832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).