methyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate

C13H16BrNO4 — CID 58354422

IUPACmethyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(C)(OCc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C13H16BrNO4/c1-13(11(16)15-2,12(17)18-3)19-8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyBQOSZMHZUPPPRU-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.64
Rot. Bonds5

About methyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate

methyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate (PubChem CID 58354422) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate
PubChem CID58354422
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Namemethyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(C)(OCc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C13H16BrNO4/c1-13(11(16)15-2,12(17)18-3)19-8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyBQOSZMHZUPPPRU-UHFFFAOYSA-N
XLogP1.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 58354452
methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate;hydrochloride
CID 56972079
1-bromo-4-[2-[(4-bromophenyl)methoxy]propan-2-yloxymethyl]benzene
CID 154634128
3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67305553
(2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67304966
isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate
CID 172715255
methyl 2-[(4-methoxyphenyl)methoxy]-2-methylpropanoate
CID 59570909
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate
CID 102391882
N-methyl-4-[(2-methylpropan-2-yl)oxymethyl]benzamide
CID 138647840
methyl 2-(4-bromophenyl)-3-hydroxy-2-methylpropanoate
CID 15881479
2-bromo-N-[(4-bromophenyl)methyl]-2-methylpropanamide
CID 116816881

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate?
The IUPAC name of methyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate (CID 58354422) is methyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate.
What is the SMILES notation for methyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate?
The canonical SMILES for methyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate is CNC(=O)C(C)(OCc1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate?
The InChIKey is BQOSZMHZUPPPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-13(11(16)15-2,12(17)18-3)19-8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate?
methyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate has a molecular weight of 330.18 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 58354422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).