(3S,4S)-1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H12F3N3O6 — CID 120950787

IUPAC(3S,4S)-1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F3N3O6/c14-13(15,16)9-5-18(4-8(9)12(22)23)11(21)6-17-3-7(19(24)25)1-2-10(17)20/h1-3,8-9H,4-6H2,(H,22,23)/t8-,9-/m1/s1
InChIKeyUOQGQFDYNHIESP-RKDXNWHRSA-N
MW363.25 g/mol
LogP0.48
Rot. Bonds4

About (3S,4S)-1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950787) has the molecular formula C13H12F3N3O6 and a molecular weight of 363.25 g/mol. Its IUPAC name is (3S,4S)-1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950787
Molecular FormulaC13H12F3N3O6
Molecular Weight363.25 g/mol
Exact Mass363.07
IUPAC Name(3S,4S)-1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F3N3O6/c14-13(15,16)9-5-18(4-8(9)12(22)23)11(21)6-17-3-7(19(24)25)1-2-10(17)20/h1-3,8-9H,4-6H2,(H,22,23)/t8-,9-/m1/s1
InChIKeyUOQGQFDYNHIESP-RKDXNWHRSA-N
XLogP0.48
TPSA122.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4S)-1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950787) is (3S,4S)-1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UOQGQFDYNHIESP-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H12F3N3O6/c14-13(15,16)9-5-18(4-8(9)12(22)23)11(21)6-17-3-7(19(24)25)1-2-10(17)20/h1-3,8-9H,4-6H2,(H,22,23)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 363.25 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).