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

C11H12F3N3O5 — CID 171238210

IUPACmethyl (2R)-2-amino-3-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)[C@H](N)Cc1cc(OC(F)(F)F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C11H12F3N3O5/c1-21-10(18)7(15)3-5-2-6(22-11(12,13)14)4-8(9(5)16)17(19)20/h2,4,7H,3,15-16H2,1H3/t7-/m1/s1
InChIKeyKIEBWAJGBBGUCV-SSDOTTSWSA-N
MW323.23 g/mol
LogP1.12
Rot. Bonds5

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

methyl (2R)-2-amino-3-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]propanoate (PubChem CID 171238210) has the molecular formula C11H12F3N3O5 and a molecular weight of 323.23 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]propanoate
PubChem CID171238210
Molecular FormulaC11H12F3N3O5
Molecular Weight323.23 g/mol
Exact Mass323.07
IUPAC Namemethyl (2R)-2-amino-3-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)[C@H](N)Cc1cc(OC(F)(F)F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C11H12F3N3O5/c1-21-10(18)7(15)3-5-2-6(22-11(12,13)14)4-8(9(5)16)17(19)20/h2,4,7H,3,15-16H2,1H3/t7-/m1/s1
InChIKeyKIEBWAJGBBGUCV-SSDOTTSWSA-N
XLogP1.12
TPSA130.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
CID 171238261
(2R)-2-amino-2-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]ethanol
CID 66515768
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 171238295
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403
methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate
CID 171238134
[2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea
CID 169359005
methyl 3-amino-1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546196
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of methyl (2R)-2-amino-3-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]propanoate (CID 171238210) is methyl (2R)-2-amino-3-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]propanoate is COC(=O)[C@H](N)Cc1cc(OC(F)(F)F)cc([N+](=O)[O-])c1N.
What is the InChIKey of methyl (2R)-2-amino-3-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is KIEBWAJGBBGUCV-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H12F3N3O5/c1-21-10(18)7(15)3-5-2-6(22-11(12,13)14)4-8(9(5)16)17(19)20/h2,4,7H,3,15-16H2,1H3/t7-/m1/s1.
What are the key properties of methyl (2R)-2-amino-3-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]propanoate?
methyl (2R)-2-amino-3-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 323.23 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-[2-amino-3-nitro-5-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 171238210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).