7-fluoro-2-(fluoromethyl)-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

C25H29F2N3O6 — CID 135372530

About 7-fluoro-2-(fluoromethyl)-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

7-fluoro-2-(fluoromethyl)-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 135372530) has the molecular formula C25H29F2N3O6 and a molecular weight of 505.52 g/mol. Its IUPAC name is 7-fluoro-2-(fluoromethyl)-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: 7-fluoro-2-(fluoromethyl)-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: 135372530
• Molecular Formula: C25H29F2N3O6
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.20
• IUPAC Name: 7-fluoro-2-(fluoromethyl)-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: CC(C)(C)OC(=O)NC1([C@@H]2CCN(c3c(F)cc4cc(C(=O)O)c(=O)n5c4c3OCC5CF)C2)CC1
• InChI: InChI=1S/C25H29F2N3O6/c1-24(2,3)36-23(34)28-25(5-6-25)14-4-7-29(11-14)19-17(27)9-13-8-16(22(32)33)21(31)30-15(10-26)12-35-20(19)18(13)30/h8-9,14-15H,4-7,10-12H2,1-3H3,(H,28,34)(H,32,33)/t14-,15?/m1/s1
• InChIKey: XTZFEVIZNQBKGR-GICMACPYSA-N
• XLogP: 3.63
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(fluoromethyl)-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 7-fluoro-2-(fluoromethyl)-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 135372530) is 7-fluoro-2-(fluoromethyl)-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 7-fluoro-2-(fluoromethyl)-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 7-fluoro-2-(fluoromethyl)-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 CC(C)(C)OC(=O)NC1([C@@H]2CCN(c3c(F)cc4cc(C(=O)O)c(=O)n5c4c3OCC5CF)C2)CC1.

What is the InChIKey of 7-fluoro-2-(fluoromethyl)-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 XTZFEVIZNQBKGR-GICMACPYSA-N. The full InChI is InChI=1S/C25H29F2N3O6/c1-24(2,3)36-23(34)28-25(5-6-25)14-4-7-29(11-14)19-17(27)9-13-8-16(22(32)33)21(31)30-15(10-26)12-35-20(19)18(13)30/h8-9,14-15H,4-7,10-12H2,1-3H3,(H,28,34)(H,32,33)/t14-,15?/m1/s1.

What are the key properties of 7-fluoro-2-(fluoromethyl)-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?

7-fluoro-2-(fluoromethyl)-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 505.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-(fluoromethyl)-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 135372530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).