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

C13H18BrNO2 — CID 81359899

IUPACmethyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-9(13(16)17-3)8-15-10(2)11-4-6-12(14)7-5-11/h4-7,9-10,15H,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyVEXODXZKVKIZLZ-AXDSSHIGSA-N
MW300.20 g/mol
LogP2.91
Rot. Bonds5

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

methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate (PubChem CID 81359899) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
PubChem CID81359899
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Namemethyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-9(13(16)17-3)8-15-10(2)11-4-6-12(14)7-5-11/h4-7,9-10,15H,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyVEXODXZKVKIZLZ-AXDSSHIGSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359959
methyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81351963
methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81354159
methyl 3-[1-(4-methoxyphenyl)ethylamino]-2-methylpropanoate
CID 66244071
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid
CID 81359638
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770
methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate
CID 81410031
2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid
CID 81359901
methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate
CID 81356687
(2S)-1-[[(1S)-1-(4-bromophenyl)ethyl]amino]propan-2-ol
CID 93082226
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]propanamide
CID 81359953
methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate
CID 43732334

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate (CID 81359899) is methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate is COC(=O)C(C)CN[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate?
The InChIKey is VEXODXZKVKIZLZ-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(13(16)17-3)8-15-10(2)11-4-6-12(14)7-5-11/h4-7,9-10,15H,8H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate?
methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate has a molecular weight of 300.20 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate is sourced from PubChem (CID 81359899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).