ethyl 2-amino-3-[2-nitro-4-(trifluoromethyl)phenyl]propanoate

C12H13F3N2O4 — CID 86589880

IUPACethyl 2-amino-3-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13F3N2O4/c1-2-21-11(18)9(16)5-7-3-4-8(12(13,14)15)6-10(7)17(19)20/h3-4,6,9H,2,5,16H2,1H3
InChIKeyVEKPLQUWLHWELY-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.05
Rot. Bonds5

About ethyl 2-amino-3-[2-nitro-4-(trifluoromethyl)phenyl]propanoate

ethyl 2-amino-3-[2-nitro-4-(trifluoromethyl)phenyl]propanoate (PubChem CID 86589880) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is ethyl 2-amino-3-[2-nitro-4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
PubChem CID86589880
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Nameethyl 2-amino-3-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13F3N2O4/c1-2-21-11(18)9(16)5-7-3-4-8(12(13,14)15)6-10(7)17(19)20/h3-4,6,9H,2,5,16H2,1H3
InChIKeyVEKPLQUWLHWELY-UHFFFAOYSA-N
XLogP2.05
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.05
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

Ethyl 3-amino-3-(3-nitrophenyl)propanoate hydrochloride
CID 16188861
(2S)-2-amino-3-(2-nitrophenyl)propanoic acid
CID 2761811
Ethyl 4-nitro-3-phenyl-L-alaninate monohydrochloride
CID 6453710
2-Nitrophenylalanine, DL-
CID 228815
Methyl 2-amino-3-(4-nitrophenyl)propanoate
CID 560520
Ethyl 3-amino-3-(3-nitrophenyl)propanoate
CID 592195
methyl (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)propanoate
CID 66579877
Methyl 2-amino-2-(3-nitrophenyl)acetate hydrochloride
CID 53399240
Methyl 2-amino-2-(3-nitrophenyl)propanoate hydrochloride
CID 126797070
3-Fluoro-4-nitro phenylalanine methyl ester
CID 11107519
Ethyl 3-(4-fluoro-3-nitrophenyl)-2-isocyanopropanoate
CID 135045533
Ethyl 2-amino-3-(4-nitrophenyl)propanoate
CID 3478291

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[2-nitro-4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[2-nitro-4-(trifluoromethyl)phenyl]propanoate (CID 86589880) is ethyl 2-amino-3-[2-nitro-4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[2-nitro-4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[2-nitro-4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(N)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-amino-3-[2-nitro-4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is VEKPLQUWLHWELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-2-21-11(18)9(16)5-7-3-4-8(12(13,14)15)6-10(7)17(19)20/h3-4,6,9H,2,5,16H2,1H3.
What are the key properties of ethyl 2-amino-3-[2-nitro-4-(trifluoromethyl)phenyl]propanoate?
ethyl 2-amino-3-[2-nitro-4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 306.24 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[2-nitro-4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 86589880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).