ethyl 2-bromo-2-(bromomethyl)-3-(2-methylbutan-2-ylamino)propanoate

C11H21Br2NO2 — CID 102391986

IUPACethyl 2-bromo-2-(bromomethyl)-3-(2-methylbutan-2-ylamino)propanoate
SMILESCCOC(=O)C(Br)(CBr)CNC(C)(C)CC
InChIInChI=1S/C11H21Br2NO2/c1-5-10(3,4)14-8-11(13,7-12)9(15)16-6-2/h14H,5-8H2,1-4H3
InChIKeyYPFQILRQFSNBNW-UHFFFAOYSA-N
MW359.10 g/mol
LogP2.86
Rot. Bonds7

About ethyl 2-bromo-2-(bromomethyl)-3-(2-methylbutan-2-ylamino)propanoate

ethyl 2-bromo-2-(bromomethyl)-3-(2-methylbutan-2-ylamino)propanoate (PubChem CID 102391986) has the molecular formula C11H21Br2NO2 and a molecular weight of 359.10 g/mol. Its IUPAC name is ethyl 2-bromo-2-(bromomethyl)-3-(2-methylbutan-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-bromo-2-(bromomethyl)-3-(2-methylbutan-2-ylamino)propanoate
PubChem CID102391986
Molecular FormulaC11H21Br2NO2
Molecular Weight359.10 g/mol
Exact Mass356.99
IUPAC Nameethyl 2-bromo-2-(bromomethyl)-3-(2-methylbutan-2-ylamino)propanoate
SMILESCCOC(=O)C(Br)(CBr)CNC(C)(C)CC
InChIInChI=1S/C11H21Br2NO2/c1-5-10(3,4)14-8-11(13,7-12)9(15)16-6-2/h14H,5-8H2,1-4H3
InChIKeyYPFQILRQFSNBNW-UHFFFAOYSA-N
XLogP2.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.10
LogP ≤ 52.86
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 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate
CID 101222125
ethyl 2,2-dibromobutanoate
CID 11265786
ethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate
CID 57342581
deuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate
CID 157428087
ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
CID 14848524
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
ethyl 3-methyl-3-(propylamino)butanoate
CID 65236098
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
[2-methyl-2-(2,2,2-trifluoroethylamino)propyl] 2,2-dimethylbutanoate
CID 121308748
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-(bromomethyl)-3-(2-methylbutan-2-ylamino)propanoate?
The IUPAC name of ethyl 2-bromo-2-(bromomethyl)-3-(2-methylbutan-2-ylamino)propanoate (CID 102391986) is ethyl 2-bromo-2-(bromomethyl)-3-(2-methylbutan-2-ylamino)propanoate.
What is the SMILES notation for ethyl 2-bromo-2-(bromomethyl)-3-(2-methylbutan-2-ylamino)propanoate?
The canonical SMILES for ethyl 2-bromo-2-(bromomethyl)-3-(2-methylbutan-2-ylamino)propanoate is CCOC(=O)C(Br)(CBr)CNC(C)(C)CC.
What is the InChIKey of ethyl 2-bromo-2-(bromomethyl)-3-(2-methylbutan-2-ylamino)propanoate?
The InChIKey is YPFQILRQFSNBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21Br2NO2/c1-5-10(3,4)14-8-11(13,7-12)9(15)16-6-2/h14H,5-8H2,1-4H3.
What are the key properties of ethyl 2-bromo-2-(bromomethyl)-3-(2-methylbutan-2-ylamino)propanoate?
ethyl 2-bromo-2-(bromomethyl)-3-(2-methylbutan-2-ylamino)propanoate has a molecular weight of 359.10 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-(bromomethyl)-3-(2-methylbutan-2-ylamino)propanoate is sourced from PubChem (CID 102391986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).