(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;hydrochloride

C20H23ClFN3O3S — CID 135369725

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;hydrochloride

(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;hydrochloride (PubChem CID 135369725) has the molecular formula C20H23ClFN3O3S and a molecular weight of 439.94 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;hydrochloride.

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;hydrochloride
• PubChem CID: 135369725
• Molecular Formula: C20H23ClFN3O3S
• Molecular Weight: 439.94 g/mol
• Exact Mass: 439.11
• 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;hydrochloride
• SMILES: C[C@H]1CSc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23.Cl
• InChI: InChI=1S/C20H22FN3O3S.ClH/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);1H/t10-,12+;/m0./s1
• InChIKey: ZCYZRPUOJLWFBG-XOZOLZJESA-N
• XLogP: 3.24
• TPSA: 88.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.94
LogP ≤ 5	3.24
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;hydrochloride?

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;hydrochloride (CID 135369725) 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;hydrochloride.

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;hydrochloride?

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;hydrochloride is C[C@H]1CSc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23.Cl.

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;hydrochloride?

The InChIKey is ZCYZRPUOJLWFBG-XOZOLZJESA-N. The full InChI is InChI=1S/C20H22FN3O3S.ClH/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);1H/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;hydrochloride?

(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;hydrochloride has a molecular weight of 439.94 g/mol, XLogP of 3.24, 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;hydrochloride is sourced from PubChem (CID 135369725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).