(10R)-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

C16H16F3N3O4 — CID 59952889

About (10R)-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

(10R)-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 59952889) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is (10R)-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

• Compound Name: (10R)-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
• PubChem CID: 59952889
• Molecular Formula: C16H16F3N3O4
• Molecular Weight: 371.32 g/mol
• Exact Mass: 371.11
• IUPAC Name: (10R)-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
• SMILES: O=C(O)C1=C(/C=C2\CCN(CC(F)(F)F)C2=O)CC2CNC3C(=O)N1[C@H]23
• InChI: InChI=1S/C16H16F3N3O4/c17-16(18,19)6-21-2-1-7(13(21)23)3-8-4-9-5-20-10-11(9)22(14(10)24)12(8)15(25)26/h3,9-11,20H,1-2,4-6H2,(H,25,26)/b7-3+/t9?,10?,11-/m1/s1
• InChIKey: SXPNFPIVXZQQLE-IFQBDRHLSA-N
• XLogP: 0.25
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.32
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10R)-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?

The IUPAC name of (10R)-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 59952889) is (10R)-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

What is the SMILES notation for (10R)-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?

The canonical SMILES for (10R)-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is O=C(O)C1=C(/C=C2\CCN(CC(F)(F)F)C2=O)CC2CNC3C(=O)N1[C@H]23.

What is the InChIKey of (10R)-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?

The InChIKey is SXPNFPIVXZQQLE-IFQBDRHLSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c17-16(18,19)6-21-2-1-7(13(21)23)3-8-4-9-5-20-10-11(9)22(14(10)24)12(8)15(25)26/h3,9-11,20H,1-2,4-6H2,(H,25,26)/b7-3+/t9?,10?,11-/m1/s1.

What are the key properties of (10R)-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?

(10R)-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 371.32 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 59952889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).