tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate

C18H23BrN2O4 — CID 70106573

IUPACtert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)OCc3cc(Br)ccc32)CC1
InChIInChI=1S/C18H23BrN2O4/c1-18(2,3)25-16(22)20-8-6-14(7-9-20)21-15-5-4-13(19)10-12(15)11-24-17(21)23/h4-5,10,14H,6-9,11H2,1-3H3
InChIKeyRWXBZWSDNCTDLG-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.31
Rot. Bonds1

About tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate

tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate (PubChem CID 70106573) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
PubChem CID70106573
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Nametert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)OCc3cc(Br)ccc32)CC1
InChIInChI=1S/C18H23BrN2O4/c1-18(2,3)25-16(22)20-8-6-14(7-9-20)21-15-5-4-13(19)10-12(15)11-24-17(21)23/h4-5,10,14H,6-9,11H2,1-3H3
InChIKeyRWXBZWSDNCTDLG-UHFFFAOYSA-N
XLogP4.31
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one
CID 70093166
tert-butyl (3S,4R)-3-methyl-4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
CID 90778389
tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate
CID 118863986
tert-butyl 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 55978207
6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792707
tert-butyl 4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylate
CID 67472855
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate
CID 59144137
N-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
CID 87486334
6-bromo-1-[1-(2-bromo-4,6-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68904335
tert-butyl 4-(7-bromo-2-methyl-4-oxoquinazolin-3-yl)piperidine-1-carboxylate
CID 156889220
6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68902529

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate (CID 70106573) is tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2C(=O)OCc3cc(Br)ccc32)CC1.
What is the InChIKey of tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate?
The InChIKey is RWXBZWSDNCTDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-18(2,3)25-16(22)20-8-6-14(7-9-20)21-15-5-4-13(19)10-12(15)11-24-17(21)23/h4-5,10,14H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate has a molecular weight of 411.30 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70106573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).