[7-[(3R)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-2-yl]methanesulfonic acid

C19H22FN5O8S — CID 87385222

About [7-[(3R)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-2-yl]methanesulfonic acid

[7-[(3R)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-2-yl]methanesulfonic acid (PubChem CID 87385222) has the molecular formula C19H22FN5O8S and a molecular weight of 499.48 g/mol. Its IUPAC name is [7-[(3R)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [7-[(3R)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-2-yl]methanesulfonic acid
• PubChem CID: 87385222
• Molecular Formula: C19H22FN5O8S
• Molecular Weight: 499.48 g/mol
• Exact Mass: 499.12
• IUPAC Name: [7-[(3R)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-2-yl]methanesulfonic acid
• SMILES: CON=C1CN(c2nc3c(cc2F)c(=O)c(OC(=O)O)c(CS(=O)(=O)O)n3C2CC2)C[C@H]1CN
• InChI: InChI=1S/C19H22FN5O8S/c1-32-23-13-7-24(6-9(13)5-21)18-12(20)4-11-15(26)16(33-19(27)28)14(8-34(29,30)31)25(10-2-3-10)17(11)22-18/h4,9-10H,2-3,5-8,21H2,1H3,(H,27,28)(H,29,30,31)/t9-/m1/s1
• InChIKey: DLKJFIZZANBSQW-SECBINFHSA-N
• XLogP: 0.71
• TPSA: 186.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.48
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[(3R)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-2-yl]methanesulfonic acid?

The IUPAC name of [7-[(3R)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-2-yl]methanesulfonic acid (CID 87385222) is [7-[(3R)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-2-yl]methanesulfonic acid.

What is the SMILES notation for [7-[(3R)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-2-yl]methanesulfonic acid?

The canonical SMILES for [7-[(3R)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-2-yl]methanesulfonic acid is CON=C1CN(c2nc3c(cc2F)c(=O)c(OC(=O)O)c(CS(=O)(=O)O)n3C2CC2)C[C@H]1CN.

What is the InChIKey of [7-[(3R)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-2-yl]methanesulfonic acid?

The InChIKey is DLKJFIZZANBSQW-SECBINFHSA-N. The full InChI is InChI=1S/C19H22FN5O8S/c1-32-23-13-7-24(6-9(13)5-21)18-12(20)4-11-15(26)16(33-19(27)28)14(8-34(29,30)31)25(10-2-3-10)17(11)22-18/h4,9-10H,2-3,5-8,21H2,1H3,(H,27,28)(H,29,30,31)/t9-/m1/s1.

What are the key properties of [7-[(3R)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-2-yl]methanesulfonic acid?

[7-[(3R)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-2-yl]methanesulfonic acid has a molecular weight of 499.48 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(3R)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-2-yl]methanesulfonic acid is sourced from PubChem (CID 87385222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).