6-fluoro-2-methyl-5-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid

C25H30FN3O5 — CID 135369670

About 6-fluoro-2-methyl-5-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid

6-fluoro-2-methyl-5-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid (PubChem CID 135369670) has the molecular formula C25H30FN3O5 and a molecular weight of 471.53 g/mol. Its IUPAC name is 6-fluoro-2-methyl-5-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-2-methyl-5-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid
• PubChem CID: 135369670
• Molecular Formula: C25H30FN3O5
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.22
• IUPAC Name: 6-fluoro-2-methyl-5-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid
• SMILES: CC1Cc2c(N3CC[C@@H](C4(NC(=O)OC(C)(C)C)CC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23
• InChI: InChI=1S/C25H30FN3O5/c1-13-9-16-19-14(10-17(22(31)32)21(30)29(13)19)11-18(26)20(16)28-8-5-15(12-28)25(6-7-25)27-23(33)34-24(2,3)4/h10-11,13,15H,5-9,12H2,1-4H3,(H,27,33)(H,31,32)/t13?,15-/m1/s1
• InChIKey: NKPFUOWJAHYYEG-AWKYBWMHSA-N
• XLogP: 3.84
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-5-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid?

The IUPAC name of 6-fluoro-2-methyl-5-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid (CID 135369670) is 6-fluoro-2-methyl-5-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid.

What is the SMILES notation for 6-fluoro-2-methyl-5-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid?

The canonical SMILES for 6-fluoro-2-methyl-5-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid is CC1Cc2c(N3CC[C@@H](C4(NC(=O)OC(C)(C)C)CC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23.

What is the InChIKey of 6-fluoro-2-methyl-5-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid?

The InChIKey is NKPFUOWJAHYYEG-AWKYBWMHSA-N. The full InChI is InChI=1S/C25H30FN3O5/c1-13-9-16-19-14(10-17(22(31)32)21(30)29(13)19)11-18(26)20(16)28-8-5-15(12-28)25(6-7-25)27-23(33)34-24(2,3)4/h10-11,13,15H,5-9,12H2,1-4H3,(H,27,33)(H,31,32)/t13?,15-/m1/s1.

What are the key properties of 6-fluoro-2-methyl-5-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid?

6-fluoro-2-methyl-5-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid has a molecular weight of 471.53 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-2-methyl-5-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylic acid is sourced from PubChem (CID 135369670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).