methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride

C13H19ClN2O5 — CID 171247321

IUPACmethyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc(OC)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C13H18N2O5.ClH/c1-13(2,12(16)20-4)11(14)8-5-6-10(19-3)9(7-8)15(17)18;/h5-7,11H,14H2,1-4H3;1H/t11-;/m0./s1
InChIKeySLCFQVIFQOQMRO-MERQFXBCSA-N
MW318.76 g/mol
LogP2.22
Rot. Bonds5

About methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride

methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171247321) has the molecular formula C13H19ClN2O5 and a molecular weight of 318.76 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171247321
Molecular FormulaC13H19ClN2O5
Molecular Weight318.76 g/mol
Exact Mass318.10
IUPAC Namemethyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc(OC)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C13H18N2O5.ClH/c1-13(2,12(16)20-4)11(14)8-5-6-10(19-3)9(7-8)15(17)18;/h5-7,11H,14H2,1-4H3;1H/t11-;/m0./s1
InChIKeySLCFQVIFQOQMRO-MERQFXBCSA-N
XLogP2.22
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240607
methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171241590
methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171250033
methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
CID 171245626
methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239472
methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
CID 82348833
(1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine
CID 171202856
(1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine
CID 171202812
methyl (3R)-3-amino-3-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropanoate
CID 171241623
[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate
CID 824269
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride
CID 171267605

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride (CID 171247321) is methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@@H](N)c1ccc(OC)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is SLCFQVIFQOQMRO-MERQFXBCSA-N. The full InChI is InChI=1S/C13H18N2O5.ClH/c1-13(2,12(16)20-4)11(14)8-5-6-10(19-3)9(7-8)15(17)18;/h5-7,11H,14H2,1-4H3;1H/t11-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 318.76 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171247321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).