tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate

C18H23BrClN3O4 — CID 121331266

IUPACtert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
SMILESCOc1c(Cl)cc(Br)c2oc(N3CCN(C(=O)OC(C)(C)C)CC3C)nc12
InChIInChI=1S/C18H23BrClN3O4/c1-10-9-22(17(24)27-18(2,3)4)6-7-23(10)16-21-13-14(26-16)11(19)8-12(20)15(13)25-5/h8,10H,6-7,9H2,1-5H3
InChIKeyQPRUQTFWRQZBAS-UHFFFAOYSA-N
MW460.76 g/mol
LogP4.70
Rot. Bonds2

About tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate

tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 121331266) has the molecular formula C18H23BrClN3O4 and a molecular weight of 460.76 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
PubChem CID121331266
Molecular FormulaC18H23BrClN3O4
Molecular Weight460.76 g/mol
Exact Mass459.06
IUPAC Nametert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
SMILESCOc1c(Cl)cc(Br)c2oc(N3CCN(C(=O)OC(C)(C)C)CC3C)nc12
InChIInChI=1S/C18H23BrClN3O4/c1-10-9-22(17(24)27-18(2,3)4)6-7-23(10)16-21-13-14(26-16)11(19)8-12(20)15(13)25-5/h8,10H,6-7,9H2,1-5H3
InChIKeyQPRUQTFWRQZBAS-UHFFFAOYSA-N
XLogP4.70
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.76
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(7-bromo-5-chloro-4-fluoro-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331481
7-bromo-5-chloro-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 157063102
tert-butyl (3R)-4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331336
tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331490
tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331196
tert-butyl (3S)-4-(5-chloro-7-cyclopropyl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331134
6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66874681
tert-butyl (3S)-4-(5-chloro-7-cyano-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331086
tert-butyl 4-[5-chloro-7-(1,2-thiazol-3-yl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331299
tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331382
tert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121375984
tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331494

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate (CID 121331266) is tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate is COc1c(Cl)cc(Br)c2oc(N3CCN(C(=O)OC(C)(C)C)CC3C)nc12.
What is the InChIKey of tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is QPRUQTFWRQZBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrClN3O4/c1-10-9-22(17(24)27-18(2,3)4)6-7-23(10)16-21-13-14(26-16)11(19)8-12(20)15(13)25-5/h8,10H,6-7,9H2,1-5H3.
What are the key properties of tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 460.76 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 121331266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).