methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate

C11H14BrNO3 — CID 93454839

IUPACmethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(OC)c(Br)c1
InChIInChI=1S/C11H14BrNO3/c1-15-10-4-3-7(5-8(10)12)9(13)6-11(14)16-2/h3-5,9H,6,13H2,1-2H3/t9-/m0/s1
InChIKeyIYVWGBFPKXXSJG-VIFPVBQESA-N
MW288.14 g/mol
LogP2.02
Rot. Bonds4

About methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate

methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate (PubChem CID 93454839) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate
PubChem CID93454839
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Namemethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(OC)c(Br)c1
InChIInChI=1S/C11H14BrNO3/c1-15-10-4-3-7(5-8(10)12)9(13)6-11(14)16-2/h3-5,9H,6,13H2,1-2H3/t9-/m0/s1
InChIKeyIYVWGBFPKXXSJG-VIFPVBQESA-N
XLogP2.02
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 162344286
methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate
CID 103694355
methyl 3-amino-3-(4-methoxy-3-methylphenyl)propanoate
CID 62132611
methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate
CID 115563535
methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate
CID 116910189
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride
CID 171241570
5-amino-5-(3-bromo-4-methoxyphenyl)-3-methylpentanamide
CID 62941286
(1R)-1-(3-bromo-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225474
(1S)-1-(3-bromo-4-methoxyphenyl)-2-methoxyethanamine
CID 95466503
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate (CID 93454839) is methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate is COC(=O)C[C@H](N)c1ccc(OC)c(Br)c1.
What is the InChIKey of methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate?
The InChIKey is IYVWGBFPKXXSJG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-15-10-4-3-7(5-8(10)12)9(13)6-11(14)16-2/h3-5,9H,6,13H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate?
methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate has a molecular weight of 288.14 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate is sourced from PubChem (CID 93454839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).