tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate

C16H22BrNO3 — CID 106707116

IUPACtert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate
SMILESCN(Cc1ccc(Br)cc1)C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO3/c1-16(2,3)21-15(20)10-9-14(19)18(4)11-12-5-7-13(17)8-6-12/h5-8H,9-11H2,1-4H3
InChIKeyZIGURIFHXOWHHI-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate

tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate (PubChem CID 106707116) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate
PubChem CID106707116
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Nametert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate
SMILESCN(Cc1ccc(Br)cc1)C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO3/c1-16(2,3)21-15(20)10-9-14(19)18(4)11-12-5-7-13(17)8-6-12/h5-8H,9-11H2,1-4H3
InChIKeyZIGURIFHXOWHHI-UHFFFAOYSA-N
XLogP3.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate
CID 106707109
N-[(4-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82132454
tert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate
CID 106707019
N-[(4-bromophenyl)methyl]-N-methyloctanamide
CID 63531159
N-[(4-bromophenyl)methyl]-N-methyldecanamide
CID 65428442
N-[(4-bromophenyl)methyl]-2-(dimethylamino)-N-methylacetamide
CID 103601047
N-[(4-bromophenyl)methyl]-3,3,3-trifluoro-N-methylpropanamide
CID 60731305
5-amino-N-[(4-bromophenyl)methyl]-N-methylhexanamide
CID 82851243
N-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide
CID 103208559
4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid
CID 115164853
tert-butyl 4-(dimethylamino)-4-oxobutanoate
CID 106706987
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate (CID 106707116) is tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate is CN(Cc1ccc(Br)cc1)C(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate?
The InChIKey is ZIGURIFHXOWHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-16(2,3)21-15(20)10-9-14(19)18(4)11-12-5-7-13(17)8-6-12/h5-8H,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate?
tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate has a molecular weight of 356.26 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate is sourced from PubChem (CID 106707116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).