methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate

C13H16BrNO3 — CID 94721985

IUPACmethyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-15(12(16)6-7-13(17)18-2)9-10-4-3-5-11(14)8-10/h3-5,8H,6-7,9H2,1-2H3
InChIKeyGBEGOFODZMTWHS-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.36
Rot. Bonds5

About methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate

methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate (PubChem CID 94721985) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
PubChem CID94721985
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Namemethyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-15(12(16)6-7-13(17)18-2)9-10-4-3-5-11(14)8-10/h3-5,8H,6-7,9H2,1-2H3
InChIKeyGBEGOFODZMTWHS-UHFFFAOYSA-N
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromophenyl)methyl]-N-methyloctanamide
CID 63531668
N-[(3-bromophenyl)methyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 61041591
N-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide
CID 103907666
N-[(3-bromophenyl)methyl]-2-(4-hydroxyphenyl)-N-methylacetamide
CID 61416728
3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 112792574
ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate
CID 60636296
N-[(3-bromophenyl)methyl]-2-(1-methoxycyclobutyl)-N-methylacetamide
CID 103520091
methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate
CID 115174419
4-amino-N-[(3-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 114285595
5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 55155222
tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate
CID 106707109
methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619783

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate (CID 94721985) is methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate is COC(=O)CCC(=O)N(C)Cc1cccc(Br)c1.
What is the InChIKey of methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate?
The InChIKey is GBEGOFODZMTWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-15(12(16)6-7-13(17)18-2)9-10-4-3-5-11(14)8-10/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate?
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate has a molecular weight of 314.18 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate is sourced from PubChem (CID 94721985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).