tert-butyl 2-[(5-bromo-2-methylphenyl)methyl-formylamino]-2-methylpropanoate

C17H24BrNO3 — CID 134287269

IUPACtert-butyl 2-[(5-bromo-2-methylphenyl)methyl-formylamino]-2-methylpropanoate
SMILESCc1ccc(Br)cc1CN(C=O)C(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24BrNO3/c1-12-7-8-14(18)9-13(12)10-19(11-20)17(5,6)15(21)22-16(2,3)4/h7-9,11H,10H2,1-6H3
InChIKeyKEFLBAMPUIXRIS-UHFFFAOYSA-N
MW370.29 g/mol
LogP3.84
Rot. Bonds5

About tert-butyl 2-[(5-bromo-2-methylphenyl)methyl-formylamino]-2-methylpropanoate

tert-butyl 2-[(5-bromo-2-methylphenyl)methyl-formylamino]-2-methylpropanoate (PubChem CID 134287269) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl 2-[(5-bromo-2-methylphenyl)methyl-formylamino]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(5-bromo-2-methylphenyl)methyl-formylamino]-2-methylpropanoate
PubChem CID134287269
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Nametert-butyl 2-[(5-bromo-2-methylphenyl)methyl-formylamino]-2-methylpropanoate
SMILESCc1ccc(Br)cc1CN(C=O)C(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24BrNO3/c1-12-7-8-14(18)9-13(12)10-19(11-20)17(5,6)15(21)22-16(2,3)4/h7-9,11H,10H2,1-6H3
InChIKeyKEFLBAMPUIXRIS-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-bromo-2-methylphenyl)methyl-formylamino]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[(5-bromo-2-methylphenyl)methyl-formylamino]-2-methylpropanoate (CID 134287269) is tert-butyl 2-[(5-bromo-2-methylphenyl)methyl-formylamino]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[(5-bromo-2-methylphenyl)methyl-formylamino]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[(5-bromo-2-methylphenyl)methyl-formylamino]-2-methylpropanoate is Cc1ccc(Br)cc1CN(C=O)C(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(5-bromo-2-methylphenyl)methyl-formylamino]-2-methylpropanoate?
The InChIKey is KEFLBAMPUIXRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-12-7-8-14(18)9-13(12)10-19(11-20)17(5,6)15(21)22-16(2,3)4/h7-9,11H,10H2,1-6H3.
What are the key properties of tert-butyl 2-[(5-bromo-2-methylphenyl)methyl-formylamino]-2-methylpropanoate?
tert-butyl 2-[(5-bromo-2-methylphenyl)methyl-formylamino]-2-methylpropanoate has a molecular weight of 370.29 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-bromo-2-methylphenyl)methyl-formylamino]-2-methylpropanoate is sourced from PubChem (CID 134287269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).