1-cyclopropyl-6,8-difluoro-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C23H27F2N3O6 — CID 67036030

About 1-cyclopropyl-6,8-difluoro-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6,8-difluoro-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 67036030) has the molecular formula C23H27F2N3O6 and a molecular weight of 479.48 g/mol. Its IUPAC name is 1-cyclopropyl-6,8-difluoro-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6,8-difluoro-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 67036030
• Molecular Formula: C23H27F2N3O6
• Molecular Weight: 479.48 g/mol
• Exact Mass: 479.19
• IUPAC Name: 1-cyclopropyl-6,8-difluoro-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1CO
• InChI: InChI=1S/C23H27F2N3O6/c1-23(2,3)34-22(33)26-15-6-7-27(16(15)10-29)19-14(24)8-12-18(17(19)25)28(11-4-5-11)9-13(20(12)30)21(31)32/h8-9,11,15-16,29H,4-7,10H2,1-3H3,(H,26,33)(H,31,32)/t15-,16-/m1/s1
• InChIKey: MRKLGSYLWNQTDZ-HZPDHXFCSA-N
• XLogP: 2.78
• TPSA: 121.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.48
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-6,8-difluoro-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 67036030) is 1-cyclopropyl-6,8-difluoro-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-6,8-difluoro-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1CO.

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

The InChIKey is MRKLGSYLWNQTDZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H27F2N3O6/c1-23(2,3)34-22(33)26-15-6-7-27(16(15)10-29)19-14(24)8-12-18(17(19)25)28(11-4-5-11)9-13(20(12)30)21(31)32/h8-9,11,15-16,29H,4-7,10H2,1-3H3,(H,26,33)(H,31,32)/t15-,16-/m1/s1.

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

1-cyclopropyl-6,8-difluoro-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 479.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6,8-difluoro-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 67036030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).