methyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate;methyl 8-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate

C38H46F2N8O8 — CID 167515017

About methyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate;methyl 8-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate

methyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate;methyl 8-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate (PubChem CID 167515017) has the molecular formula C38H46F2N8O8 and a molecular weight of 780.83 g/mol. Its IUPAC name is methyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate;methyl 8-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate;methyl 8-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate
• PubChem CID: 167515017
• Molecular Formula: C38H46F2N8O8
• Molecular Weight: 780.83 g/mol
• Exact Mass: 780.34
• IUPAC Name: methyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate;methyl 8-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate
• SMILES: COC(=O)C1Cc2cc3c(nnn3C3CN(C(=O)OC(C)(C)C)C3)c(F)c2C1.COC(=O)C1Cc2cc3nn(C4CN(C(=O)OC(C)(C)C)C4)nc3c(F)c2C1
• InChI: InChI=1S/2C19H23FN4O4/c1-19(2,3)28-18(26)23-8-12(9-23)24-14-7-10-5-11(17(25)27-4)6-13(10)15(20)16(14)21-22-24;1-19(2,3)28-18(26)23-8-12(9-23)24-21-14-7-10-5-11(17(25)27-4)6-13(10)15(20)16(14)22-24/h2*7,11-12H,5-6,8-9H2,1-4H3
• InChIKey: HLRNOYCFGUGCPC-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 173.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.83
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate;methyl 8-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate?

The IUPAC name of methyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate;methyl 8-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate (CID 167515017) is methyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate;methyl 8-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate.

What is the SMILES notation for methyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate;methyl 8-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate?

The canonical SMILES for methyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate;methyl 8-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate is COC(=O)C1Cc2cc3c(nnn3C3CN(C(=O)OC(C)(C)C)C3)c(F)c2C1.COC(=O)C1Cc2cc3nn(C4CN(C(=O)OC(C)(C)C)C4)nc3c(F)c2C1.

What is the InChIKey of methyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate;methyl 8-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate?

The InChIKey is HLRNOYCFGUGCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H23FN4O4/c1-19(2,3)28-18(26)23-8-12(9-23)24-14-7-10-5-11(17(25)27-4)6-13(10)15(20)16(14)21-22-24;1-19(2,3)28-18(26)23-8-12(9-23)24-21-14-7-10-5-11(17(25)27-4)6-13(10)15(20)16(14)22-24/h2*7,11-12H,5-6,8-9H2,1-4H3.

What are the key properties of methyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate;methyl 8-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate?

methyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate;methyl 8-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate has a molecular weight of 780.83 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate;methyl 8-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate is sourced from PubChem (CID 167515017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).