methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate

C11H11BrN2O3 — CID 171257790

IUPACmethyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1cc(C#N)cc(Br)c1O
InChIInChI=1S/C11H11BrN2O3/c1-17-10(15)4-9(14)7-2-6(5-13)3-8(12)11(7)16/h2-3,9,16H,4,14H2,1H3/t9-/m1/s1
InChIKeyWKBVRPTYVUHKTB-SECBINFHSA-N
MW299.12 g/mol
LogP1.59
Rot. Bonds3

About methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate

methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate (PubChem CID 171257790) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate
PubChem CID171257790
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC Namemethyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1cc(C#N)cc(Br)c1O
InChIInChI=1S/C11H11BrN2O3/c1-17-10(15)4-9(14)7-2-6(5-13)3-8(12)11(7)16/h2-3,9,16H,4,14H2,1H3/t9-/m1/s1
InChIKeyWKBVRPTYVUHKTB-SECBINFHSA-N
XLogP1.59
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate
CID 171254403
methyl (3R)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171259139
methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171254310
3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile
CID 130797872
3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254443
3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254455
methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate
CID 171244531
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride
CID 171245090
methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride
CID 171259234
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate?
The IUPAC name of methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate (CID 171257790) is methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate is COC(=O)C[C@@H](N)c1cc(C#N)cc(Br)c1O.
What is the InChIKey of methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate?
The InChIKey is WKBVRPTYVUHKTB-SECBINFHSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c1-17-10(15)4-9(14)7-2-6(5-13)3-8(12)11(7)16/h2-3,9,16H,4,14H2,1H3/t9-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate?
methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate has a molecular weight of 299.12 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate is sourced from PubChem (CID 171257790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).