ethyl (3S)-3-amino-3-(3-nitrophenyl)propanoate

HCID 706142

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Basic information

CAS: 943816-59-9
Standard SMILES: CCOC(=O)C[C@H](N)c1cccc([N+](=O)[O-])c1
InChIKey: VDXTZDRXJICHPV-JTQLQIEISA-N
Molecular formula: C11H14N2O4
Average molar mass: 238.24 g/mol
Monoisotopic mass: 238.09535693

Names & identifiers

Preferred name: ethyl (3S)-3-amino-3-(3-nitrophenyl)propanoate
IUPAC: ethyl (3S)-3-amino-3-(3-nitrophenyl)propanoate

Names & synonyms

ethyl (3S)-3-amino-3-(3-nitrophenyl)propanoate943816-59-9SCHEMBL8242107DTXSID801263780EN300-27724377Ethyl (I(2)S)-I(2)-amino-3-nitrobenzenepropanoateethyl 3-amino-3-(3-nitrophenyl)propanoate--hydrogen chloride (1/1)

Database identifiers

CAS: 943816-59-9
PubChem CID: 706142
DTXSID: DTXSID801263780

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 98.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 277

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