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

C11H11F3N2O4 — CID 171238295

IUPACmethyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O4/c1-20-10(17)8(15)5-6-2-3-9(16(18)19)7(4-6)11(12,13)14/h2-4,8H,5,15H2,1H3/t8-/m0/s1
InChIKeyRYQVQWGFISGRLS-QMMMGPOBSA-N
MW292.21 g/mol
LogP1.66
Rot. Bonds4

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

methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 171238295) has the molecular formula C11H11F3N2O4 and a molecular weight of 292.21 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
PubChem CID171238295
Molecular FormulaC11H11F3N2O4
Molecular Weight292.21 g/mol
Exact Mass292.07
IUPAC Namemethyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O4/c1-20-10(17)8(15)5-6-2-3-9(16(18)19)7(4-6)11(12,13)14/h2-4,8H,5,15H2,1H3/t8-/m0/s1
InChIKeyRYQVQWGFISGRLS-QMMMGPOBSA-N
XLogP1.66
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 51.66
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 (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
CID 95931969
methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
CID 171238261
1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine
CID 63196886
methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171238216
methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 124507305
4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene
CID 63203076
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63201804
4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
CID 119015946
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol
CID 87525679
1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
CID 63355110

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate (CID 171238295) is methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is RYQVQWGFISGRLS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11F3N2O4/c1-20-10(17)8(15)5-6-2-3-9(16(18)19)7(4-6)11(12,13)14/h2-4,8H,5,15H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate?
methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 292.21 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171238295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).