ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride

C11H15ClN2O4 — CID 6453710

IUPACethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C11H14N2O4.ClH/c1-2-17-11(14)10(12)7-8-3-5-9(6-4-8)13(15)16;/h3-6,10H,2,7,12H2,1H3;1H/t10-;/m0./s1
InChIKeyHHZUMTWHYNIFOC-PPHPATTJSA-N
MW274.70 g/mol
LogP1.45
Rot. Bonds5

About ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride

ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride (PubChem CID 6453710) has the molecular formula C11H15ClN2O4 and a molecular weight of 274.70 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride
PubChem CID6453710
Molecular FormulaC11H15ClN2O4
Molecular Weight274.70 g/mol
Exact Mass274.07
IUPAC Nameethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C11H14N2O4.ClH/c1-2-17-11(14)10(12)7-8-3-5-9(6-4-8)13(15)16;/h3-6,10H,2,7,12H2,1H3;1H/t10-;/m0./s1
InChIKeyHHZUMTWHYNIFOC-PPHPATTJSA-N
XLogP1.45
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 51.45
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride (CID 6453710) is ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride is CCOC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride?
The InChIKey is HHZUMTWHYNIFOC-PPHPATTJSA-N. The full InChI is InChI=1S/C11H14N2O4.ClH/c1-2-17-11(14)10(12)7-8-3-5-9(6-4-8)13(15)16;/h3-6,10H,2,7,12H2,1H3;1H/t10-;/m0./s1.
What are the key properties of ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride?
ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride has a molecular weight of 274.70 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 6453710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).