methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate

C14H18BrNO3 — CID 115174564

IUPACmethyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NCC(C)(C)c1ccccc1Br
InChIInChI=1S/C14H18BrNO3/c1-14(2,10-6-4-5-7-11(10)15)9-16-12(17)8-13(18)19-3/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyUMQPMABPJOAIRR-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.41
Rot. Bonds5

About methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate

methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate (PubChem CID 115174564) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate
PubChem CID115174564
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NCC(C)(C)c1ccccc1Br
InChIInChI=1S/C14H18BrNO3/c1-14(2,10-6-4-5-7-11(10)15)9-16-12(17)8-13(18)19-3/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyUMQPMABPJOAIRR-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-bromophenyl)-2-methylpropyl]-2-(ethylamino)acetamide
CID 115158174
1-[2-(2-bromophenyl)-2-methylpropyl]-3-methylurea
CID 115169643
2-amino-N-[2-(2-bromophenyl)-2-methylpropyl]-2-methylpropanamide
CID 115152840
[[2-(2-bromophenyl)-2-methylpropyl]amino] acetate
CID 174811671
3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
CID 115164425
methyl 3-(2-bromophenyl)-3-hydroxybutanoate
CID 171366058
methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate
CID 115174546
3-amino-N-[2-(2-bromophenyl)-2-methylpropyl]cyclobutane-1-carboxamide
CID 115161777
3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid
CID 122007312
2-amino-N-[2-(2-methoxyphenyl)-2-methylpropyl]acetamide
CID 115151861
ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate
CID 115138677
2-(2-bromophenyl)-N-(chloromethyl)-2-methylpropan-1-amine
CID 115263726

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate (CID 115174564) is methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate is COC(=O)CC(=O)NCC(C)(C)c1ccccc1Br.
What is the InChIKey of methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate?
The InChIKey is UMQPMABPJOAIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-14(2,10-6-4-5-7-11(10)15)9-16-12(17)8-13(18)19-3/h4-7H,8-9H2,1-3H3,(H,16,17).
What are the key properties of methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate?
methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate has a molecular weight of 328.21 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate is sourced from PubChem (CID 115174564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).