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

C13H16BrNO3 — CID 115142674

IUPACmethyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCC(C)(C)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-13(2,8-15-11(16)12(17)18-3)9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyPAGBCCLHQKFZMZ-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.02
Rot. Bonds3

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

methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate (PubChem CID 115142674) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate
PubChem CID115142674
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Namemethyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCC(C)(C)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-13(2,8-15-11(16)12(17)18-3)9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyPAGBCCLHQKFZMZ-UHFFFAOYSA-N
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea
CID 115193202
2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-methoxypropanamide
CID 120988537
N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide
CID 115162745
(2S)-2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3,3-dimethylbutanamide
CID 119767554
4-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-methoxybutanamide
CID 120591285
methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142662
2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-hydroxypropanamide
CID 115180213
N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide
CID 115173449
3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
CID 115164417
N-[2-(3-bromophenyl)-2-methylpropyl]-1-(methylaminomethyl)cyclopropane-1-carboxamide
CID 115183179
methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142658
methyl 2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142659

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate (CID 115142674) is methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate is COC(=O)C(=O)NCC(C)(C)c1cccc(Br)c1.
What is the InChIKey of methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate?
The InChIKey is PAGBCCLHQKFZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-13(2,8-15-11(16)12(17)18-3)9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate?
methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate has a molecular weight of 314.18 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate is sourced from PubChem (CID 115142674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).