tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate

C20H27BrN2O5 — CID 38152008

IUPACtert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27BrN2O5/c1-20(2,3)28-19(26)23-11-9-22(10-12-23)18(25)8-6-16(24)15-13-14(21)5-7-17(15)27-4/h5,7,13H,6,8-12H2,1-4H3
InChIKeySLJDAFCDEJRQFV-UHFFFAOYSA-N
MW455.35 g/mol
LogP3.50
Rot. Bonds5

About tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate

tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate (PubChem CID 38152008) has the molecular formula C20H27BrN2O5 and a molecular weight of 455.35 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
PubChem CID38152008
Molecular FormulaC20H27BrN2O5
Molecular Weight455.35 g/mol
Exact Mass454.11
IUPAC Nametert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27BrN2O5/c1-20(2,3)28-19(26)23-11-9-22(10-12-23)18(25)8-6-16(24)15-13-14(21)5-7-17(15)27-4/h5,7,13H,6,8-12H2,1-4H3
InChIKeySLJDAFCDEJRQFV-UHFFFAOYSA-N
XLogP3.50
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione
CID 119563675
1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride
CID 119546617
1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 119473304
(2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 119365861
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
tert-butyl 4-(4-bromo-2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 164719703
tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 110605703
1-(5-bromo-2-methoxyphenyl)-3-cyclopentylpropan-1-one
CID 43339908
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536
2-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]acetic acid
CID 119346511
tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 31122265
tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate
CID 23441394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate (CID 38152008) is tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate is COc1ccc(Br)cc1C(=O)CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate?
The InChIKey is SLJDAFCDEJRQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O5/c1-20(2,3)28-19(26)23-11-9-22(10-12-23)18(25)8-6-16(24)15-13-14(21)5-7-17(15)27-4/h5,7,13H,6,8-12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate has a molecular weight of 455.35 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 38152008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).