(3S,4S)-1-(5-nitro-1H-pyrrole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H10F3N3O5 — CID 120950631

IUPAC(3S,4S)-1-(5-nitro-1H-pyrrole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])[nH]2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H10F3N3O5/c12-11(13,14)6-4-16(3-5(6)10(19)20)9(18)7-1-2-8(15-7)17(21)22/h1-2,5-6,15H,3-4H2,(H,19,20)/t5-,6-/m1/s1
InChIKeyRMVKQFIYNMDENK-PHDIDXHHSA-N
MW321.21 g/mol
LogP1.26
Rot. Bonds3

About (3S,4S)-1-(5-nitro-1H-pyrrole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-nitro-1H-pyrrole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950631) has the molecular formula C11H10F3N3O5 and a molecular weight of 321.21 g/mol. Its IUPAC name is (3S,4S)-1-(5-nitro-1H-pyrrole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-nitro-1H-pyrrole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950631
Molecular FormulaC11H10F3N3O5
Molecular Weight321.21 g/mol
Exact Mass321.06
IUPAC Name(3S,4S)-1-(5-nitro-1H-pyrrole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])[nH]2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H10F3N3O5/c12-11(13,14)6-4-16(3-5(6)10(19)20)9(18)7-1-2-8(15-7)17(21)22/h1-2,5-6,15H,3-4H2,(H,19,20)/t5-,6-/m1/s1
InChIKeyRMVKQFIYNMDENK-PHDIDXHHSA-N
XLogP1.26
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3S,4S)-1-(5-nitro-1H-pyrrole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-nitro-1H-pyrrole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950631) is (3S,4S)-1-(5-nitro-1H-pyrrole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-nitro-1H-pyrrole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-nitro-1H-pyrrole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])[nH]2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(5-nitro-1H-pyrrole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RMVKQFIYNMDENK-PHDIDXHHSA-N. The full InChI is InChI=1S/C11H10F3N3O5/c12-11(13,14)6-4-16(3-5(6)10(19)20)9(18)7-1-2-8(15-7)17(21)22/h1-2,5-6,15H,3-4H2,(H,19,20)/t5-,6-/m1/s1.
What are the key properties of (3S,4S)-1-(5-nitro-1H-pyrrole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-nitro-1H-pyrrole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 321.21 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-nitro-1H-pyrrole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).