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

C19H21F2N3O4 — CID 15604093

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

(2S)-6-[3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 15604093) has the molecular formula C19H21F2N3O4 and a molecular weight of 393.39 g/mol. Its IUPAC name is (2S)-6-[3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-7-fluoro-2-methyl-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-[3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 15604093
• Molecular Formula: C19H21F2N3O4
• Molecular Weight: 393.39 g/mol
• Exact Mass: 393.15
• IUPAC Name: (2S)-6-[3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: C[C@H]1COc2c(N3CC(CF)C(C)(N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C19H21F2N3O4/c1-9-7-28-17-14-11(16(25)12(18(26)27)6-24(9)14)3-13(21)15(17)23-5-10(4-20)19(2,22)8-23/h3,6,9-10H,4-5,7-8,22H2,1-2H3,(H,26,27)/t9-,10?,19?/m0/s1
• InChIKey: JBHAWDPVZJRIPE-WNNZIUIVSA-N
• XLogP: 1.92
• TPSA: 97.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.39
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-7-fluoro-2-methyl-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-[3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 15604093) is (2S)-6-[3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-7-fluoro-2-methyl-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-[3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-7-fluoro-2-methyl-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-[3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H]1COc2c(N3CC(CF)C(C)(N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

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

The InChIKey is JBHAWDPVZJRIPE-WNNZIUIVSA-N. The full InChI is InChI=1S/C19H21F2N3O4/c1-9-7-28-17-14-11(16(25)12(18(26)27)6-24(9)14)3-13(21)15(17)23-5-10(4-20)19(2,22)8-23/h3,6,9-10H,4-5,7-8,22H2,1-2H3,(H,26,27)/t9-,10?,19?/m0/s1.

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

(2S)-6-[3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-7-fluoro-2-methyl-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 393.39 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-7-fluoro-2-methyl-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 15604093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).