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

C13H18BrNO2 — CID 81381770

IUPACmethyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-9(13(16)17-3)8-15-10(2)11-5-4-6-12(14)7-11/h4-7,9-10,15H,8H2,1-3H3/t9?,10-/m1/s1
InChIKeyQNOUIXZELRUOJK-QVDQXJPCSA-N
MW300.20 g/mol
LogP2.91
Rot. Bonds5

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

methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate (PubChem CID 81381770) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
PubChem CID81381770
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Namemethyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-9(13(16)17-3)8-15-10(2)11-5-4-6-12(14)7-11/h4-7,9-10,15H,8H2,1-3H3/t9?,10-/m1/s1
InChIKeyQNOUIXZELRUOJK-QVDQXJPCSA-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

methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359899
2-amino-3-[[(1R)-1-(3-bromophenyl)ethyl]amino]propanoic acid
CID 103257311
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol
CID 81381420
methyl 3-(3-bromoanilino)-2-methylpropanoate
CID 43538528
ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
CID 81382026
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
CID 113436572
2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-N-(2-methylpropyl)acetamide
CID 81382464
1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol
CID 81381416
methyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81351963
methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81354159

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate (CID 81381770) is methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate is COC(=O)C(C)CN[C@H](C)c1cccc(Br)c1.
What is the InChIKey of methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate?
The InChIKey is QNOUIXZELRUOJK-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(13(16)17-3)8-15-10(2)11-5-4-6-12(14)7-11/h4-7,9-10,15H,8H2,1-3H3/t9?,10-/m1/s1.
What are the key properties of methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate?
methyl 3-[[(1R)-1-(3-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-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate is sourced from PubChem (CID 81381770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).