(2S)-6-(1-aminocyclopropyl)-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;hydrochloride

C17H18ClFN2O4 — CID 67947565

About (2S)-6-(1-aminocyclopropyl)-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;hydrochloride

(2S)-6-(1-aminocyclopropyl)-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;hydrochloride (PubChem CID 67947565) has the molecular formula C17H18ClFN2O4 and a molecular weight of 368.79 g/mol. Its IUPAC name is (2S)-6-(1-aminocyclopropyl)-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;hydrochloride.

Molecular Properties

• Compound Name: (2S)-6-(1-aminocyclopropyl)-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;hydrochloride
• PubChem CID: 67947565
• Molecular Formula: C17H18ClFN2O4
• Molecular Weight: 368.79 g/mol
• Exact Mass: 368.09
• IUPAC Name: (2S)-6-(1-aminocyclopropyl)-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;hydrochloride
• SMILES: CC[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.Cl
• InChI: InChI=1S/C17H17FN2O4.ClH/c1-2-8-7-24-15-12(17(19)3-4-17)11(18)5-9-13(15)20(8)6-10(14(9)21)16(22)23;/h5-6,8H,2-4,7,19H2,1H3,(H,22,23);1H/t8-;/m0./s1
• InChIKey: LAVVOBBGNBPSTE-QRPNPIFTSA-N
• XLogP: 2.55
• TPSA: 94.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.79
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(1-aminocyclopropyl)-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;hydrochloride?

The IUPAC name of (2S)-6-(1-aminocyclopropyl)-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;hydrochloride (CID 67947565) is (2S)-6-(1-aminocyclopropyl)-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;hydrochloride.

What is the SMILES notation for (2S)-6-(1-aminocyclopropyl)-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;hydrochloride?

The canonical SMILES for (2S)-6-(1-aminocyclopropyl)-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;hydrochloride is CC[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.Cl.

What is the InChIKey of (2S)-6-(1-aminocyclopropyl)-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;hydrochloride?

The InChIKey is LAVVOBBGNBPSTE-QRPNPIFTSA-N. The full InChI is InChI=1S/C17H17FN2O4.ClH/c1-2-8-7-24-15-12(17(19)3-4-17)11(18)5-9-13(15)20(8)6-10(14(9)21)16(22)23;/h5-6,8H,2-4,7,19H2,1H3,(H,22,23);1H/t8-;/m0./s1.

What are the key properties of (2S)-6-(1-aminocyclopropyl)-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;hydrochloride?

(2S)-6-(1-aminocyclopropyl)-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;hydrochloride has a molecular weight of 368.79 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(1-aminocyclopropyl)-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;hydrochloride is sourced from PubChem (CID 67947565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).