methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride

C11H13ClN2O4 — CID 171258349

IUPACmethyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1c(C#N)ccc(OC)c1O.Cl
InChIInChI=1S/C11H12N2O4.ClH/c1-16-7-4-3-6(5-12)8(10(7)14)9(13)11(15)17-2;/h3-4,9,14H,13H2,1-2H3;1H/t9-;/m0./s1
InChIKeyCYWAETKURPVWLR-FVGYRXGTSA-N
MW272.69 g/mol
LogP0.87
Rot. Bonds3

About methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride

methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride (PubChem CID 171258349) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride
PubChem CID171258349
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Namemethyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1c(C#N)ccc(OC)c1O.Cl
InChIInChI=1S/C11H12N2O4.ClH/c1-16-7-4-3-6(5-12)8(10(7)14)9(13)11(15)17-2;/h3-4,9,14H,13H2,1-2H3;1H/t9-;/m0./s1
InChIKeyCYWAETKURPVWLR-FVGYRXGTSA-N
XLogP0.87
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile
CID 131455421
ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171258396
2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255036
2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255019
2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171258373
2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255026
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255034
methyl 2-amino-2-(2,4,6-trimethoxyphenyl)acetate
CID 14604184
methyl (2S)-2-amino-2-(2-cyanophenyl)acetate
CID 130692626
methyl 2-amino-3-cyano-6-methoxybenzoate
CID 178130883
3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid
CID 84787331
2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile
CID 171021108

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride (CID 171258349) is methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride is COC(=O)[C@@H](N)c1c(C#N)ccc(OC)c1O.Cl.
What is the InChIKey of methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride?
The InChIKey is CYWAETKURPVWLR-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12N2O4.ClH/c1-16-7-4-3-6(5-12)8(10(7)14)9(13)11(15)17-2;/h3-4,9,14H,13H2,1-2H3;1H/t9-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride?
methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride has a molecular weight of 272.69 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride is sourced from PubChem (CID 171258349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).