(2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid

C20H22FN3O3S — CID 135369726

About (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid

(2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid (PubChem CID 135369726) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
• PubChem CID: 135369726
• Molecular Formula: C20H22FN3O3S
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.14
• IUPAC Name: (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
• SMILES: C[C@H]1CSc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23
• InChI: InChI=1S/C20H22FN3O3S/c1-10-9-28-17-15-11(6-13(19(26)27)18(25)24(10)15)7-14(21)16(17)23-5-2-12(8-23)20(22)3-4-20/h6-7,10,12H,2-5,8-9,22H2,1H3,(H,26,27)/t10-,12+/m0/s1
• InChIKey: NNMWTONZPMWDGM-CMPLNLGQSA-N
• XLogP: 2.82
• TPSA: 88.56 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	403.48
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

The IUPAC name of (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid (CID 135369726) is (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid.

What is the SMILES notation for (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid is C[C@H]1CSc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23.

What is the InChIKey of (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

The InChIKey is NNMWTONZPMWDGM-CMPLNLGQSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-10-9-28-17-15-11(6-13(19(26)27)18(25)24(10)15)7-14(21)16(17)23-5-2-12(8-23)20(22)3-4-20/h6-7,10,12H,2-5,8-9,22H2,1H3,(H,26,27)/t10-,12+/m0/s1.

What are the key properties of (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

(2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid has a molecular weight of 403.48 g/mol, XLogP of 2.82, 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-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid is sourced from PubChem (CID 135369726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).