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

C18H20FN3O4 — CID 170194549

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

(2S)-6-[(3R)-3-aminopyrrolidin-1-yl]-2-ethyl-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 170194549) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is (2S)-6-[(3R)-3-aminopyrrolidin-1-yl]-2-ethyl-7-fluoro-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: (2S)-6-[(3R)-3-aminopyrrolidin-1-yl]-2-ethyl-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 170194549
• Molecular Formula: C18H20FN3O4
• Molecular Weight: 361.37 g/mol
• Exact Mass: 361.14
• IUPAC Name: (2S)-6-[(3R)-3-aminopyrrolidin-1-yl]-2-ethyl-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: CC[C@H]1COc2c(N3CC[C@@H](N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C18H20FN3O4/c1-2-10-8-26-17-14-11(16(23)12(18(24)25)7-22(10)14)5-13(19)15(17)21-4-3-9(20)6-21/h5,7,9-10H,2-4,6,8,20H2,1H3,(H,24,25)/t9-,10+/m1/s1
• InChIKey: BQNWGEMVNFDQKN-ZJUUUORDSA-N
• XLogP: 1.72
• TPSA: 97.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.37
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(3R)-3-aminopyrrolidin-1-yl]-2-ethyl-7-fluoro-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 (2S)-6-[(3R)-3-aminopyrrolidin-1-yl]-2-ethyl-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 170194549) is (2S)-6-[(3R)-3-aminopyrrolidin-1-yl]-2-ethyl-7-fluoro-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 (2S)-6-[(3R)-3-aminopyrrolidin-1-yl]-2-ethyl-7-fluoro-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 (2S)-6-[(3R)-3-aminopyrrolidin-1-yl]-2-ethyl-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC[C@H]1COc2c(N3CC[C@@H](N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

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

The InChIKey is BQNWGEMVNFDQKN-ZJUUUORDSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-2-10-8-26-17-14-11(16(23)12(18(24)25)7-22(10)14)5-13(19)15(17)21-4-3-9(20)6-21/h5,7,9-10H,2-4,6,8,20H2,1H3,(H,24,25)/t9-,10+/m1/s1.

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

(2S)-6-[(3R)-3-aminopyrrolidin-1-yl]-2-ethyl-7-fluoro-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 361.37 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[(3R)-3-aminopyrrolidin-1-yl]-2-ethyl-7-fluoro-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 170194549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).