dimethyl 2-[5-bromo-2-(tert-butylcarbamoyl)phenyl]propanedioate

C16H20BrNO5 — CID 122394682

IUPACdimethyl 2-[5-bromo-2-(tert-butylcarbamoyl)phenyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc(Br)ccc1C(=O)NC(C)(C)C
InChIInChI=1S/C16H20BrNO5/c1-16(2,3)18-13(19)10-7-6-9(17)8-11(10)12(14(20)22-4)15(21)23-5/h6-8,12H,1-5H3,(H,18,19)
InChIKeyGOMUSKLEVGOFMF-UHFFFAOYSA-N
MW386.24 g/mol
LogP2.41
Rot. Bonds4

About dimethyl 2-[5-bromo-2-(tert-butylcarbamoyl)phenyl]propanedioate

dimethyl 2-[5-bromo-2-(tert-butylcarbamoyl)phenyl]propanedioate (PubChem CID 122394682) has the molecular formula C16H20BrNO5 and a molecular weight of 386.24 g/mol. Its IUPAC name is dimethyl 2-[5-bromo-2-(tert-butylcarbamoyl)phenyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[5-bromo-2-(tert-butylcarbamoyl)phenyl]propanedioate
PubChem CID122394682
Molecular FormulaC16H20BrNO5
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Namedimethyl 2-[5-bromo-2-(tert-butylcarbamoyl)phenyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc(Br)ccc1C(=O)NC(C)(C)C
InChIInChI=1S/C16H20BrNO5/c1-16(2,3)18-13(19)10-7-6-9(17)8-11(10)12(14(20)22-4)15(21)23-5/h6-8,12H,1-5H3,(H,18,19)
InChIKeyGOMUSKLEVGOFMF-UHFFFAOYSA-N
XLogP2.41
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate
CID 171586563
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
5-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-2-ethoxybenzamide
CID 1026563
N-(1-amino-2,3-dimethylbutan-2-yl)-4-bromo-2-methoxybenzamide
CID 115369689
4-bromo-N-methyl-2-propan-2-ylbenzamide
CID 146035002
methyl 2-amino-2-(5-bromo-2-methylphenyl)acetate
CID 116856962
4-bromo-2-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 78987462
4-bromo-2-methoxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 115369210
2,4-dibromo-N-[1-(tert-butylamino)-1-oxopropan-2-yl]benzamide
CID 103882644
methyl (2S)-2-[(2,4-dibromobenzoyl)amino]propanoate
CID 103882309
N-(1-amino-2,4-dimethylpentan-2-yl)-4-bromo-2-methoxybenzamide
CID 115369688
N-tert-butyl-2-methoxy-4-propan-2-ylbenzamide
CID 110762942

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[5-bromo-2-(tert-butylcarbamoyl)phenyl]propanedioate?
The IUPAC name of dimethyl 2-[5-bromo-2-(tert-butylcarbamoyl)phenyl]propanedioate (CID 122394682) is dimethyl 2-[5-bromo-2-(tert-butylcarbamoyl)phenyl]propanedioate.
What is the SMILES notation for dimethyl 2-[5-bromo-2-(tert-butylcarbamoyl)phenyl]propanedioate?
The canonical SMILES for dimethyl 2-[5-bromo-2-(tert-butylcarbamoyl)phenyl]propanedioate is COC(=O)C(C(=O)OC)c1cc(Br)ccc1C(=O)NC(C)(C)C.
What is the InChIKey of dimethyl 2-[5-bromo-2-(tert-butylcarbamoyl)phenyl]propanedioate?
The InChIKey is GOMUSKLEVGOFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO5/c1-16(2,3)18-13(19)10-7-6-9(17)8-11(10)12(14(20)22-4)15(21)23-5/h6-8,12H,1-5H3,(H,18,19).
What are the key properties of dimethyl 2-[5-bromo-2-(tert-butylcarbamoyl)phenyl]propanedioate?
dimethyl 2-[5-bromo-2-(tert-butylcarbamoyl)phenyl]propanedioate has a molecular weight of 386.24 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[5-bromo-2-(tert-butylcarbamoyl)phenyl]propanedioate is sourced from PubChem (CID 122394682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).