tert-butyl 5-amino-5-bromo-4-oxopentanoate

C9H16BrNO3 — CID 57006821

IUPACtert-butyl 5-amino-5-bromo-4-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(=O)C(N)Br
InChIInChI=1S/C9H16BrNO3/c1-9(2,3)14-7(13)5-4-6(12)8(10)11/h8H,4-5,11H2,1-3H3
InChIKeyWEKOYMFBYARTFD-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.36
Rot. Bonds4

About tert-butyl 5-amino-5-bromo-4-oxopentanoate

tert-butyl 5-amino-5-bromo-4-oxopentanoate (PubChem CID 57006821) has the molecular formula C9H16BrNO3 and a molecular weight of 266.13 g/mol. Its IUPAC name is tert-butyl 5-amino-5-bromo-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-5-bromo-4-oxopentanoate
PubChem CID57006821
Molecular FormulaC9H16BrNO3
Molecular Weight266.13 g/mol
Exact Mass265.03
IUPAC Nametert-butyl 5-amino-5-bromo-4-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(=O)C(N)Br
InChIInChI=1S/C9H16BrNO3/c1-9(2,3)14-7(13)5-4-6(12)8(10)11/h8H,4-5,11H2,1-3H3
InChIKeyWEKOYMFBYARTFD-UHFFFAOYSA-N
XLogP1.36
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine
CID 143593402
ditert-butyl pentanedioate
CID 3016405
tert-butyl 4,5-diaminopentanoate
CID 54288904
tert-butyl 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078415
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078361
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate
CID 160747680
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl 4,8-diaminooctanoate
CID 155444691
tert-butyl 4-methylpentanoate
CID 14724205

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-5-bromo-4-oxopentanoate?
The IUPAC name of tert-butyl 5-amino-5-bromo-4-oxopentanoate (CID 57006821) is tert-butyl 5-amino-5-bromo-4-oxopentanoate.
What is the SMILES notation for tert-butyl 5-amino-5-bromo-4-oxopentanoate?
The canonical SMILES for tert-butyl 5-amino-5-bromo-4-oxopentanoate is CC(C)(C)OC(=O)CCC(=O)C(N)Br.
What is the InChIKey of tert-butyl 5-amino-5-bromo-4-oxopentanoate?
The InChIKey is WEKOYMFBYARTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3/c1-9(2,3)14-7(13)5-4-6(12)8(10)11/h8H,4-5,11H2,1-3H3.
What are the key properties of tert-butyl 5-amino-5-bromo-4-oxopentanoate?
tert-butyl 5-amino-5-bromo-4-oxopentanoate has a molecular weight of 266.13 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-5-bromo-4-oxopentanoate is sourced from PubChem (CID 57006821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).