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

C10H13ClN2O4 — CID 170900233

IUPACmethyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C10H12N2O4.ClH/c1-16-10(13)6-9(11)7-2-4-8(5-3-7)12(14)15;/h2-5,9H,6,11H2,1H3;1H/t9-;/m0./s1
InChIKeyGZFNFLAPRMEJIM-FVGYRXGTSA-N
MW260.68 g/mol
LogP1.58
Rot. Bonds4

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

methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride (PubChem CID 170900233) has the molecular formula C10H13ClN2O4 and a molecular weight of 260.68 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
PubChem CID170900233
Molecular FormulaC10H13ClN2O4
Molecular Weight260.68 g/mol
Exact Mass260.06
IUPAC Namemethyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C10H12N2O4.ClH/c1-16-10(13)6-9(11)7-2-4-8(5-3-7)12(14)15;/h2-5,9H,6,11H2,1H3;1H/t9-;/m0./s1
InChIKeyGZFNFLAPRMEJIM-FVGYRXGTSA-N
XLogP1.58
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.58
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 (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 171245659
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
methyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate
CID 50906336
methyl (3R)-3-amino-3-[4-(methoxymethyl)phenyl]propanoate
CID 79013708

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride (CID 170900233) is methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride is COC(=O)C[C@H](N)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride?
The InChIKey is GZFNFLAPRMEJIM-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H12N2O4.ClH/c1-16-10(13)6-9(11)7-2-4-8(5-3-7)12(14)15;/h2-5,9H,6,11H2,1H3;1H/t9-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride?
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride has a molecular weight of 260.68 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 170900233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).