tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate

C20H28BrN3O4 — CID 86642614

IUPACtert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCN2C(=O)COc3ccc(Br)cc32)CC1
InChIInChI=1S/C20H28BrN3O4/c1-20(2,3)28-19(26)22-15-6-8-23(9-7-15)10-11-24-16-12-14(21)4-5-17(16)27-13-18(24)25/h4-5,12,15H,6-11,13H2,1-3H3,(H,22,26)
InChIKeyAQRNKYAQEOJNPM-UHFFFAOYSA-N
MW454.37 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate (PubChem CID 86642614) has the molecular formula C20H28BrN3O4 and a molecular weight of 454.37 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate
PubChem CID86642614
Molecular FormulaC20H28BrN3O4
Molecular Weight454.37 g/mol
Exact Mass453.13
IUPAC Nametert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCN2C(=O)COc3ccc(Br)cc32)CC1
InChIInChI=1S/C20H28BrN3O4/c1-20(2,3)28-19(26)22-15-6-8-23(9-7-15)10-11-24-16-12-14(21)4-5-17(16)27-13-18(24)25/h4-5,12,15H,6-11,13H2,1-3H3,(H,22,26)
InChIKeyAQRNKYAQEOJNPM-UHFFFAOYSA-N
XLogP3.16
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate
CID 170453843
tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid
CID 66775007
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl N-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]carbamate
CID 71987002
tert-butyl N-[1-[2-(4-bromophenyl)acetyl]piperidin-4-yl]carbamate
CID 55868751
tert-butyl N-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771200
tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate
CID 170855026
tert-butyl N-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]carbamate
CID 53328337
tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate
CID 174883539
4-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-cyclohexylbutanamide
CID 42787942
6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one
CID 107507687
tert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate (CID 86642614) is tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CCN2C(=O)COc3ccc(Br)cc32)CC1.
What is the InChIKey of tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate?
The InChIKey is AQRNKYAQEOJNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O4/c1-20(2,3)28-19(26)22-15-6-8-23(9-7-15)10-11-24-16-12-14(21)4-5-17(16)27-13-18(24)25/h4-5,12,15H,6-11,13H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate has a molecular weight of 454.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 86642614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).