ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate

C14H20BrNO2 — CID 81359959

IUPACethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CN[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-4-18-14(17)10(2)9-16-11(3)12-5-7-13(15)8-6-12/h5-8,10-11,16H,4,9H2,1-3H3/t10?,11-/m1/s1
InChIKeyNQVCVQONIRVYFW-RRKGBCIJSA-N
MW314.22 g/mol
LogP3.30
Rot. Bonds6

About ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate

ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate (PubChem CID 81359959) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
PubChem CID81359959
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Nameethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CN[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-4-18-14(17)10(2)9-16-11(3)12-5-7-13(15)8-6-12/h5-8,10-11,16H,4,9H2,1-3H3/t10?,11-/m1/s1
InChIKeyNQVCVQONIRVYFW-RRKGBCIJSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359899
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid
CID 81359638
ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate
CID 64669154
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid
CID 81359901
N-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine
CID 79548377
(2S)-1-[[(1S)-1-(4-bromophenyl)ethyl]amino]propan-2-ol
CID 93082226
1-[1-(4-bromophenyl)ethylamino]pentan-2-ol
CID 111755561
(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid
CID 90185729
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417
methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81354159
methyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81351963

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate?
The IUPAC name of ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate (CID 81359959) is ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate is CCOC(=O)C(C)CN[C@H](C)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate?
The InChIKey is NQVCVQONIRVYFW-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-18-14(17)10(2)9-16-11(3)12-5-7-13(15)8-6-12/h5-8,10-11,16H,4,9H2,1-3H3/t10?,11-/m1/s1.
What are the key properties of ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate?
ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate has a molecular weight of 314.22 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate is sourced from PubChem (CID 81359959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).