(2R)-6-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-(fluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C21H23F2N3O4 — CID 68977652

About (2R)-6-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-(fluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2R)-6-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-(fluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 68977652) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is (2R)-6-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-(fluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-6-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-(fluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 68977652
• Molecular Formula: C21H23F2N3O4
• Molecular Weight: 419.43 g/mol
• Exact Mass: 419.17
• IUPAC Name: (2R)-6-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-(fluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: O=C(O)c1cn2c3c(c(N4CCC(CNC5CC5)C4)c(F)cc3c1=O)OC[C@@H]2CF
• InChI: InChI=1S/C21H23F2N3O4/c22-6-13-10-30-20-17-14(19(27)15(21(28)29)9-26(13)17)5-16(23)18(20)25-4-3-11(8-25)7-24-12-1-2-12/h5,9,11-13,24H,1-4,6-8,10H2,(H,28,29)/t11?,13-/m0/s1
• InChIKey: RJQYIYXFSVWUEV-YUZLPWPTSA-N
• XLogP: 2.32
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.43
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-(fluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of (2R)-6-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-(fluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 68977652) is (2R)-6-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-(fluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for (2R)-6-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-(fluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for (2R)-6-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-(fluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is O=C(O)c1cn2c3c(c(N4CCC(CNC5CC5)C4)c(F)cc3c1=O)OC[C@@H]2CF.

What is the InChIKey of (2R)-6-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-(fluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is RJQYIYXFSVWUEV-YUZLPWPTSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c22-6-13-10-30-20-17-14(19(27)15(21(28)29)9-26(13)17)5-16(23)18(20)25-4-3-11(8-25)7-24-12-1-2-12/h5,9,11-13,24H,1-4,6-8,10H2,(H,28,29)/t11?,13-/m0/s1.

What are the key properties of (2R)-6-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-(fluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

(2R)-6-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-(fluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 419.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-(fluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 68977652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).