8-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid

C21H24FN3O3 — CID 135369800

About 8-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid

8-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid (PubChem CID 135369800) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is 8-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid
• PubChem CID: 135369800
• Molecular Formula: C21H24FN3O3
• Molecular Weight: 385.44 g/mol
• Exact Mass: 385.18
• IUPAC Name: 8-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid
• SMILES: CC1CCc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23
• InChI: InChI=1S/C21H24FN3O3/c1-11-2-3-14-17-12(8-15(20(27)28)19(26)25(11)17)9-16(22)18(14)24-7-4-13(10-24)21(23)5-6-21/h8-9,11,13H,2-7,10,23H2,1H3,(H,27,28)/t11?,13-/m1/s1
• InChIKey: PKZNNYVNRZLNTA-GLGOKHISSA-N
• XLogP: 2.66
• TPSA: 88.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.44
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid?

The IUPAC name of 8-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid (CID 135369800) is 8-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid.

What is the SMILES notation for 8-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid?

The canonical SMILES for 8-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid is CC1CCc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23.

What is the InChIKey of 8-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid?

The InChIKey is PKZNNYVNRZLNTA-GLGOKHISSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-11-2-3-14-17-12(8-15(20(27)28)19(26)25(11)17)9-16(22)18(14)24-7-4-13(10-24)21(23)5-6-21/h8-9,11,13H,2-7,10,23H2,1H3,(H,27,28)/t11?,13-/m1/s1.

What are the key properties of 8-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid?

8-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid has a molecular weight of 385.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid is sourced from PubChem (CID 135369800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).