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

C27H34FN3O6 — CID 135370060

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

(2S)-8-ethyl-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid (PubChem CID 135370060) has the molecular formula C27H34FN3O6 and a molecular weight of 515.58 g/mol. Its IUPAC name is (2S)-8-ethyl-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-8-ethyl-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
• PubChem CID: 135370060
• Molecular Formula: C27H34FN3O6
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.24
• IUPAC Name: (2S)-8-ethyl-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
• SMILES: CCc1c(F)c(N2CC[C@@H](C3(NC(=O)OC(C)(C)C)CC3)C2)c2c3c1cc(C(=O)O)c(=O)n3[C@@H](C)CO2
• InChI: InChI=1S/C27H34FN3O6/c1-6-16-17-11-18(24(33)34)23(32)31-14(2)13-36-22(20(17)31)21(19(16)28)30-10-7-15(12-30)27(8-9-27)29-25(35)37-26(3,4)5/h11,14-15H,6-10,12-13H2,1-5H3,(H,29,35)(H,33,34)/t14-,15+/m0/s1
• InChIKey: SHKWMNUVSNWGRO-LSDHHAIUSA-N
• XLogP: 4.24
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-8-ethyl-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid (CID 135370060) is (2S)-8-ethyl-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid.

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

The canonical SMILES for (2S)-8-ethyl-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid is CCc1c(F)c(N2CC[C@@H](C3(NC(=O)OC(C)(C)C)CC3)C2)c2c3c1cc(C(=O)O)c(=O)n3[C@@H](C)CO2.

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

The InChIKey is SHKWMNUVSNWGRO-LSDHHAIUSA-N. The full InChI is InChI=1S/C27H34FN3O6/c1-6-16-17-11-18(24(33)34)23(32)31-14(2)13-36-22(20(17)31)21(19(16)28)30-10-7-15(12-30)27(8-9-27)29-25(35)37-26(3,4)5/h11,14-15H,6-10,12-13H2,1-5H3,(H,29,35)(H,33,34)/t14-,15+/m0/s1.

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

(2S)-8-ethyl-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid has a molecular weight of 515.58 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-ethyl-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid is sourced from PubChem (CID 135370060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).