methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate

C11H14N2O6 — CID 171249089

IUPACmethyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6/c1-18-9-4-6(7(12)5-10(14)19-2)3-8(11(9)15)13(16)17/h3-4,7,15H,5,12H2,1-2H3/t7-/m1/s1
InChIKeyJHRAPTYTECEKHY-SSDOTTSWSA-N
MW270.24 g/mol
LogP0.87
Rot. Bonds5

About methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate

methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate (PubChem CID 171249089) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
PubChem CID171249089
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Namemethyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6/c1-18-9-4-6(7(12)5-10(14)19-2)3-8(11(9)15)13(16)17/h3-4,7,15H,5,12H2,1-2H3/t7-/m1/s1
InChIKeyJHRAPTYTECEKHY-SSDOTTSWSA-N
XLogP0.87
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249090
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol
CID 171227659
4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol
CID 171313762
4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208094
4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol
CID 171227667
4-[(1R)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171208075
4-[(1S)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171227655
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171242381
methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate
CID 171244531
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249110

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate?
The IUPAC name of methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate (CID 171249089) is methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate is COC(=O)C[C@@H](N)c1cc(OC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate?
The InChIKey is JHRAPTYTECEKHY-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-18-9-4-6(7(12)5-10(14)19-2)3-8(11(9)15)13(16)17/h3-4,7,15H,5,12H2,1-2H3/t7-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate?
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate has a molecular weight of 270.24 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate is sourced from PubChem (CID 171249089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).