methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride

C13H16ClN3O5 — CID 171259141

IUPACmethyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(C#N)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C13H15N3O5.ClH/c1-13(2,12(18)21-3)11(15)8-4-7(6-14)5-9(10(8)17)16(19)20;/h4-5,11,17H,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyKOZJGMBXCDGXLI-MERQFXBCSA-N
MW329.74 g/mol
LogP1.79
Rot. Bonds4

About methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride

methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171259141) has the molecular formula C13H16ClN3O5 and a molecular weight of 329.74 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171259141
Molecular FormulaC13H16ClN3O5
Molecular Weight329.74 g/mol
Exact Mass329.08
IUPAC Namemethyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(C#N)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C13H15N3O5.ClH/c1-13(2,12(18)21-3)11(15)8-4-7(6-14)5-9(10(8)17)16(19)20;/h4-5,11,17H,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyKOZJGMBXCDGXLI-MERQFXBCSA-N
XLogP1.79
TPSA139.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-(5-cyano-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171259139
3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259133
methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171254677
methyl (3R)-3-amino-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244060
methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
CID 171245626
3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259188
methyl (3R)-3-amino-3-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropanoate
CID 171241623
methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 171249191
3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171255816
methyl (3R)-3-amino-3-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171238676
methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247321
methyl (3R)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240607

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride (CID 171259141) is methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@@H](N)c1cc(C#N)cc([N+](=O)[O-])c1O.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is KOZJGMBXCDGXLI-MERQFXBCSA-N. The full InChI is InChI=1S/C13H15N3O5.ClH/c1-13(2,12(18)21-3)11(15)8-4-7(6-14)5-9(10(8)17)16(19)20;/h4-5,11,17H,15H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 329.74 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171259141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).