ethyl 5-amino-2-bromo-2-methylpentanoate

C8H16BrNO2 — CID 155676836

IUPACethyl 5-amino-2-bromo-2-methylpentanoate
SMILESCCOC(=O)C(C)(Br)CCCN
InChIInChI=1S/C8H16BrNO2/c1-3-12-7(11)8(2,9)5-4-6-10/h3-6,10H2,1-2H3
InChIKeyPHXBDSFGVXZQPA-UHFFFAOYSA-N
MW238.12 g/mol
LogP1.44
Rot. Bonds5

About ethyl 5-amino-2-bromo-2-methylpentanoate

ethyl 5-amino-2-bromo-2-methylpentanoate (PubChem CID 155676836) has the molecular formula C8H16BrNO2 and a molecular weight of 238.12 g/mol. Its IUPAC name is ethyl 5-amino-2-bromo-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 5-amino-2-bromo-2-methylpentanoate
PubChem CID155676836
Molecular FormulaC8H16BrNO2
Molecular Weight238.12 g/mol
Exact Mass237.04
IUPAC Nameethyl 5-amino-2-bromo-2-methylpentanoate
SMILESCCOC(=O)C(C)(Br)CCCN
InChIInChI=1S/C8H16BrNO2/c1-3-12-7(11)8(2,9)5-4-6-10/h3-6,10H2,1-2H3
InChIKeyPHXBDSFGVXZQPA-UHFFFAOYSA-N
XLogP1.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
CID 14848524
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
ethyl 2,2-dibromobutanoate
CID 11265786
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate
CID 153452980
diethyl 2-(4-fluorobutyl)-2-methylpropanedioate
CID 58960446
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2,2-dibromo-3-oxobutanoate
CID 11231534
ethyl 2,3-dibromo-3-hydroxy-2-methylpropanoate
CID 175032866
3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate
CID 21329498

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-bromo-2-methylpentanoate?
The IUPAC name of ethyl 5-amino-2-bromo-2-methylpentanoate (CID 155676836) is ethyl 5-amino-2-bromo-2-methylpentanoate.
What is the SMILES notation for ethyl 5-amino-2-bromo-2-methylpentanoate?
The canonical SMILES for ethyl 5-amino-2-bromo-2-methylpentanoate is CCOC(=O)C(C)(Br)CCCN.
What is the InChIKey of ethyl 5-amino-2-bromo-2-methylpentanoate?
The InChIKey is PHXBDSFGVXZQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO2/c1-3-12-7(11)8(2,9)5-4-6-10/h3-6,10H2,1-2H3.
What are the key properties of ethyl 5-amino-2-bromo-2-methylpentanoate?
ethyl 5-amino-2-bromo-2-methylpentanoate has a molecular weight of 238.12 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-bromo-2-methylpentanoate is sourced from PubChem (CID 155676836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).