1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C25H32FN3O5 — CID 10027825

About 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 10027825) has the molecular formula C25H32FN3O5 and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 10027825
• Molecular Formula: C25H32FN3O5
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.23
• IUPAC Name: 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1c(N2CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C25H32FN3O5/c1-13-20-17(22(30)18(23(31)32)12-29(20)16-6-7-16)10-19(26)21(13)28-9-8-15(11-28)14(2)27-24(33)34-25(3,4)5/h10,12,14-16H,6-9,11H2,1-5H3,(H,27,33)(H,31,32)/t14-,15+/m0/s1
• InChIKey: XVULDQPGEQSLQH-LSDHHAIUSA-N
• XLogP: 4.22
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 10027825) is 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is Cc1c(N2CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is XVULDQPGEQSLQH-LSDHHAIUSA-N. The full InChI is InChI=1S/C25H32FN3O5/c1-13-20-17(22(30)18(23(31)32)12-29(20)16-6-7-16)10-19(26)21(13)28-9-8-15(11-28)14(2)27-24(33)34-25(3,4)5/h10,12,14-16H,6-9,11H2,1-5H3,(H,27,33)(H,31,32)/t14-,15+/m0/s1.

What are the key properties of 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 473.55 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10027825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).