tert-butyl N-[1-(5-bromo-2-methylanilino)-1-oxopropan-2-yl]carbamate

C15H21BrN2O3 — CID 47059054

IUPACtert-butyl N-[1-(5-bromo-2-methylanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(Br)cc1NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrN2O3/c1-9-6-7-11(16)8-12(9)18-13(19)10(2)17-14(20)21-15(3,4)5/h6-8,10H,1-5H3,(H,17,20)(H,18,19)
InChIKeyHCWDHVCHEINIQB-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl N-[1-(5-bromo-2-methylanilino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(5-bromo-2-methylanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 47059054) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromo-2-methylanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromo-2-methylanilino)-1-oxopropan-2-yl]carbamate
PubChem CID47059054
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Nametert-butyl N-[1-(5-bromo-2-methylanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(Br)cc1NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrN2O3/c1-9-6-7-11(16)8-12(9)18-13(19)10(2)17-14(20)21-15(3,4)5/h6-8,10H,1-5H3,(H,17,20)(H,18,19)
InChIKeyHCWDHVCHEINIQB-UHFFFAOYSA-N
XLogP3.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromo-2-methylanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromo-2-methylanilino)-1-oxopropan-2-yl]carbamate (CID 47059054) is tert-butyl N-[1-(5-bromo-2-methylanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromo-2-methylanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromo-2-methylanilino)-1-oxopropan-2-yl]carbamate is Cc1ccc(Br)cc1NC(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(5-bromo-2-methylanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is HCWDHVCHEINIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-9-6-7-11(16)8-12(9)18-13(19)10(2)17-14(20)21-15(3,4)5/h6-8,10H,1-5H3,(H,17,20)(H,18,19).
What are the key properties of tert-butyl N-[1-(5-bromo-2-methylanilino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(5-bromo-2-methylanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 357.25 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromo-2-methylanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 47059054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).