methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate

C12H16BrNO4 — CID 61149652

IUPACmethyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C12H16BrNO4/c1-16-10-4-7(8(13)5-11(10)17-2)9(14)6-12(15)18-3/h4-5,9H,6,14H2,1-3H3/t9-/m1/s1
InChIKeyNVHNTVBCNLKQPD-SECBINFHSA-N
MW318.17 g/mol
LogP2.03
Rot. Bonds5

About methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate

methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate (PubChem CID 61149652) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
PubChem CID61149652
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Namemethyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C12H16BrNO4/c1-16-10-4-7(8(13)5-11(10)17-2)9(14)6-12(15)18-3/h4-5,9H,6,14H2,1-3H3/t9-/m1/s1
InChIKeyNVHNTVBCNLKQPD-SECBINFHSA-N
XLogP2.03
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanamide
CID 54935342
ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride
CID 171214738
(2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride
CID 171198902
5-amino-5-(2-bromo-4,5-dimethoxyphenyl)-3-methylpentanamide
CID 62941461
methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate
CID 93454839
methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171254310
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
methyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)propanoate;hydrochloride
CID 171251668
methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171243535
methyl (3R)-3-amino-3-(2,4-dimethoxyphenyl)propanoate;hydrochloride
CID 171246679
methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate
CID 105056901
ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate
CID 62224558

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate?
The IUPAC name of methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate (CID 61149652) is methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate is COC(=O)C[C@@H](N)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate?
The InChIKey is NVHNTVBCNLKQPD-SECBINFHSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-16-10-4-7(8(13)5-11(10)17-2)9(14)6-12(15)18-3/h4-5,9H,6,14H2,1-3H3/t9-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate?
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate has a molecular weight of 318.17 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate is sourced from PubChem (CID 61149652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).