methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate

C11H11F3N2O4 — CID 171238261

IUPACmethyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](N)Cc1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N2O4/c1-20-10(17)8(15)5-6-4-7(11(12,13)14)2-3-9(6)16(18)19/h2-4,8H,5,15H2,1H3/t8-/m1/s1
InChIKeyNQRHQBXEPGWFTO-MRVPVSSYSA-N
MW292.21 g/mol
LogP1.66
Rot. Bonds4

About methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate

methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 171238261) has the molecular formula C11H11F3N2O4 and a molecular weight of 292.21 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
PubChem CID171238261
Molecular FormulaC11H11F3N2O4
Molecular Weight292.21 g/mol
Exact Mass292.07
IUPAC Namemethyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](N)Cc1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N2O4/c1-20-10(17)8(15)5-6-4-7(11(12,13)14)2-3-9(6)16(18)19/h2-4,8H,5,15H2,1H3/t8-/m1/s1
InChIKeyNQRHQBXEPGWFTO-MRVPVSSYSA-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-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 171238295
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate
CID 86621669
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
methyl (2R)-2-amino-3-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]propanoate
CID 171238210
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 166609475
5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid
CID 175344152
methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
CID 6932515
methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate
CID 112557915
[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
CID 68825906

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate (CID 171238261) is methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@H](N)Cc1cc(C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is NQRHQBXEPGWFTO-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H11F3N2O4/c1-20-10(17)8(15)5-6-4-7(11(12,13)14)2-3-9(6)16(18)19/h2-4,8H,5,15H2,1H3/t8-/m1/s1.
What are the key properties of methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate?
methyl (2R)-2-amino-3-[2-nitro-5-(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 (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171238261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).