1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid

C11H10F3N3O4 — CID 106748603

IUPAC1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N3O4/c12-11(13,14)9-4-7(8(5-15-9)17(20)21)16-3-1-2-6(16)10(18)19/h4-6H,1-3H2,(H,18,19)
InChIKeyPMDVQLBRRTVOIM-UHFFFAOYSA-N
MW305.21 g/mol
LogP2.06
Rot. Bonds3

About 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid

1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 106748603) has the molecular formula C11H10F3N3O4 and a molecular weight of 305.21 g/mol. Its IUPAC name is 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID106748603
Molecular FormulaC11H10F3N3O4
Molecular Weight305.21 g/mol
Exact Mass305.06
IUPAC Name1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N3O4/c12-11(13,14)9-4-7(8(5-15-9)17(20)21)16-3-1-2-6(16)10(18)19/h4-6H,1-3H2,(H,18,19)
InChIKeyPMDVQLBRRTVOIM-UHFFFAOYSA-N
XLogP2.06
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 52.06
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

1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidin-3-ol
CID 106750060
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde
CID 106750152
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072
(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964915
[1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]methanol
CID 106750084
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid
CID 106750108
(2R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
CID 122051698
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 2950306
[1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine
CID 106749784
1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 123766281
1-(3-nitro-4-pyridinyl)piperidine-2-carboxylic acid
CID 43114074

Frequently Asked Questions

What is the IUPAC name of 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid (CID 106748603) is 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1cc(C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PMDVQLBRRTVOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O4/c12-11(13,14)9-4-7(8(5-15-9)17(20)21)16-3-1-2-6(16)10(18)19/h4-6H,1-3H2,(H,18,19).
What are the key properties of 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid?
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 305.21 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106748603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).