ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate

C12H16BrNO2 — CID 59607859

IUPACethyl (3R)-3-amino-4-(4-bromophenyl)butanoate
SMILESCCOC(=O)C[C@H](N)Cc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-2-16-12(15)8-11(14)7-9-3-5-10(13)6-4-9/h3-6,11H,2,7-8,14H2,1H3/t11-/m1/s1
InChIKeyNZDDZMVKKCNJKE-LLVKDONJSA-N
MW286.17 g/mol
LogP2.27
Rot. Bonds5

About ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate

ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate (PubChem CID 59607859) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-4-(4-bromophenyl)butanoate
PubChem CID59607859
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nameethyl (3R)-3-amino-4-(4-bromophenyl)butanoate
SMILESCCOC(=O)C[C@H](N)Cc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-2-16-12(15)8-11(14)7-9-3-5-10(13)6-4-9/h3-6,11H,2,7-8,14H2,1H3/t11-/m1/s1
InChIKeyNZDDZMVKKCNJKE-LLVKDONJSA-N
XLogP2.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-4-(4-fluorophenyl)butanoate
CID 82351777
ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate
CID 126659714
[2-amino-3-(4-bromophenyl)propyl] propanoate
CID 151801688
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
ethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate
CID 11610865
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
CID 82351578
(2S)-1-(4-bromophenyl)pentan-2-amine
CID 104932340
2-amino-1-(4-bromophenyl)pentan-3-one
CID 77428237
ethyl 4-amino-4-(4-bromophenyl)butanoate
CID 60861000
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate?
The IUPAC name of ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate (CID 59607859) is ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate.
What is the SMILES notation for ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate?
The canonical SMILES for ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate is CCOC(=O)C[C@H](N)Cc1ccc(Br)cc1.
What is the InChIKey of ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate?
The InChIKey is NZDDZMVKKCNJKE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-16-12(15)8-11(14)7-9-3-5-10(13)6-4-9/h3-6,11H,2,7-8,14H2,1H3/t11-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate?
ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate has a molecular weight of 286.17 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate is sourced from PubChem (CID 59607859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).