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

C13H18BrNO3 — CID 113436572

IUPACmethyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CN[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-9(10-5-4-6-11(14)7-10)15-8-13(2,17)12(16)18-3/h4-7,9,15,17H,8H2,1-3H3/t9-,13?/m1/s1
InChIKeyDWUVXAKCJLTNJU-CGCSKFHYSA-N
MW316.20 g/mol
LogP2.02
Rot. Bonds5

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

methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate (PubChem CID 113436572) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
PubChem CID113436572
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namemethyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CN[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-9(10-5-4-6-11(14)7-10)15-8-13(2,17)12(16)18-3/h4-7,9,15,17H,8H2,1-3H3/t9-,13?/m1/s1
InChIKeyDWUVXAKCJLTNJU-CGCSKFHYSA-N
XLogP2.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
CID 104644821
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
CID 104643578
N-[1-(3-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166809
methyl 2-hydroxy-3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 104644811
2-hydroxy-2-methyl-3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 104644812
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770
ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
CID 81382026
N-[1-(3-bromophenyl)ethyl]-2,2,2-trifluoroethanamine
CID 24697682
3-[1-(3-bromophenyl)ethylamino]-N-tert-butylpropanamide
CID 115605352
N-[1-(3-bromophenyl)ethyl]-2-hydroxy-2-methylpropanamide
CID 104936569
(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
3-[1-(3-bromophenyl)ethylamino]-N-(2-methoxyethyl)propanamide
CID 115667940

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate (CID 113436572) is methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CN[C@H](C)c1cccc(Br)c1.
What is the InChIKey of methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate?
The InChIKey is DWUVXAKCJLTNJU-CGCSKFHYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9(10-5-4-6-11(14)7-10)15-8-13(2,17)12(16)18-3/h4-7,9,15,17H,8H2,1-3H3/t9-,13?/m1/s1.
What are the key properties of methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate?
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate has a molecular weight of 316.20 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 113436572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).