diethyl (2S)-2-[[5-nitro-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate

C16H18F3N3O7 — CID 153353417

IUPACdiethyl (2S)-2-[[5-nitro-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc([N+](=O)[O-])cc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C16H18F3N3O7/c1-3-28-12(23)6-5-11(15(25)29-4-2)21-14(24)13-10(16(17,18)19)7-9(8-20-13)22(26)27/h7-8,11H,3-6H2,1-2H3,(H,21,24)/t11-/m0/s1
InChIKeyFXMGFTFHZMREPL-NSHDSACASA-N
MW421.33 g/mol
LogP2.01
Rot. Bonds9

About diethyl (2S)-2-[[5-nitro-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[5-nitro-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate (PubChem CID 153353417) has the molecular formula C16H18F3N3O7 and a molecular weight of 421.33 g/mol. Its IUPAC name is diethyl (2S)-2-[[5-nitro-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[5-nitro-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
PubChem CID153353417
Molecular FormulaC16H18F3N3O7
Molecular Weight421.33 g/mol
Exact Mass421.11
IUPAC Namediethyl (2S)-2-[[5-nitro-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc([N+](=O)[O-])cc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C16H18F3N3O7/c1-3-28-12(23)6-5-11(15(25)29-4-2)21-14(24)13-10(16(17,18)19)7-9(8-20-13)22(26)27/h7-8,11H,3-6H2,1-2H3,(H,21,24)/t11-/m0/s1
InChIKeyFXMGFTFHZMREPL-NSHDSACASA-N
XLogP2.01
TPSA137.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[5-nitro-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[5-nitro-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate (CID 153353417) is diethyl (2S)-2-[[5-nitro-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[5-nitro-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[5-nitro-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ncc([N+](=O)[O-])cc1C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[5-nitro-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
The InChIKey is FXMGFTFHZMREPL-NSHDSACASA-N. The full InChI is InChI=1S/C16H18F3N3O7/c1-3-28-12(23)6-5-11(15(25)29-4-2)21-14(24)13-10(16(17,18)19)7-9(8-20-13)22(26)27/h7-8,11H,3-6H2,1-2H3,(H,21,24)/t11-/m0/s1.
What are the key properties of diethyl (2S)-2-[[5-nitro-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[5-nitro-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 421.33 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[5-nitro-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 153353417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).