methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride

C11H15ClN2O4 — CID 171248677

IUPACmethyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1ccc(C)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H14N2O4.ClH/c1-7-3-4-8(5-10(7)13(15)16)9(12)6-11(14)17-2;/h3-5,9H,6,12H2,1-2H3;1H/t9-;/m1./s1
InChIKeyVDVQHYAPWFYNPP-SBSPUUFOSA-N
MW274.70 g/mol
LogP1.89
Rot. Bonds4

About methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride

methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride (PubChem CID 171248677) has the molecular formula C11H15ClN2O4 and a molecular weight of 274.70 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
PubChem CID171248677
Molecular FormulaC11H15ClN2O4
Molecular Weight274.70 g/mol
Exact Mass274.07
IUPAC Namemethyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1ccc(C)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H14N2O4.ClH/c1-7-3-4-8(5-10(7)13(15)16)9(12)6-11(14)17-2;/h3-5,9H,6,12H2,1-2H3;1H/t9-;/m1./s1
InChIKeyVDVQHYAPWFYNPP-SBSPUUFOSA-N
XLogP1.89
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
CID 171226600
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249090
methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate
CID 82347174
methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
CID 43200789
methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate
CID 103694355
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171249089
ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248694
methyl 3-amino-3-(4-methoxy-3-methylphenyl)propanoate
CID 62132611
(1R)-1-(4-methyl-3-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171206960
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride (CID 171248677) is methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride is COC(=O)C[C@@H](N)c1ccc(C)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride?
The InChIKey is VDVQHYAPWFYNPP-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H14N2O4.ClH/c1-7-3-4-8(5-10(7)13(15)16)9(12)6-11(14)17-2;/h3-5,9H,6,12H2,1-2H3;1H/t9-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride?
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride has a molecular weight of 274.70 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171248677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).