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

C23H29FN4O5 — CID 10623834

About 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 10623834) has the molecular formula C23H29FN4O5 and a molecular weight of 460.51 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 10623834
• Molecular Formula: C23H29FN4O5
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.21
• IUPAC Name: 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1c(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C23H29FN4O5/c1-11-18-15(20(29)14(21(30)31)10-28(18)13-5-6-13)17(25)16(24)19(11)27-8-7-12(9-27)26-22(32)33-23(2,3)4/h10,12-13H,5-9,25H2,1-4H3,(H,26,32)(H,30,31)/t12-/m1/s1
• InChIKey: UVFGOPIDPDEJCK-GFCCVEGCSA-N
• XLogP: 3.17
• TPSA: 126.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 10623834) is 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is Cc1c(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is UVFGOPIDPDEJCK-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H29FN4O5/c1-11-18-15(20(29)14(21(30)31)10-28(18)13-5-6-13)17(25)16(24)19(11)27-8-7-12(9-27)26-22(32)33-23(2,3)4/h10,12-13H,5-9,25H2,1-4H3,(H,26,32)(H,30,31)/t12-/m1/s1.

What are the key properties of 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 460.51 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10623834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).