tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]carbamate;tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-N-[(3-methylphenyl)methyl]carbamate;1-(chloromethyl)-3-methylbenzene;5-fluoro-2-[(5S,9R)-9-[4-(3-methylphenyl)butyl]-2,6-dioxaspiro[4.5]decan-9-yl]pyridine

C80H105ClF3N5O10 — CID 158969062

About tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]carbamate;tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-N-[(3-methylphenyl)methyl]carbamate;1-(chloromethyl)-3-methylbenzene;5-fluoro-2-[(5S,9R)-9-[4-(3-methylphenyl)butyl]-2,6-dioxaspiro[4.5]decan-9-yl]pyridine

tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]carbamate;tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-N-[(3-methylphenyl)methyl]carbamate;1-(chloromethyl)-3-methylbenzene;5-fluoro-2-[(5S,9R)-9-[4-(3-methylphenyl)butyl]-2,6-dioxaspiro[4.5]decan-9-yl]pyridine (PubChem CID 158969062) has the molecular formula C80H105ClF3N5O10 and a molecular weight of 1389.19 g/mol. Its IUPAC name is tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]carbamate;tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-N-[(3-methylphenyl)methyl]carbamate;1-(chloromethyl)-3-methylbenzene;5-fluoro-2-[(5S,9R)-9-[4-(3-methylphenyl)butyl]-2,6-dioxaspiro[4.5]decan-9-yl]pyridine.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]carbamate;tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-N-[(3-methylphenyl)methyl]carbamate;1-(chloromethyl)-3-methylbenzene;5-fluoro-2-[(5S,9R)-9-[4-(3-methylphenyl)butyl]-2,6-dioxaspiro[4.5]decan-9-yl]pyridine
• PubChem CID: 158969062
• Molecular Formula: C80H105ClF3N5O10
• Molecular Weight: 1389.19 g/mol
• Exact Mass: 1387.75
• IUPAC Name: tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]carbamate;tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-N-[(3-methylphenyl)methyl]carbamate;1-(chloromethyl)-3-methylbenzene;5-fluoro-2-[(5S,9R)-9-[4-(3-methylphenyl)butyl]-2,6-dioxaspiro[4.5]decan-9-yl]pyridine
• SMILES: CC(C)(C)OC(=O)NCC[C@@]1(c2ccc(F)cn2)CCO[C@]2(CCOC2)C1.Cc1cccc(CCCC[C@@]2(c3ccc(F)cn3)CCO[C@]3(CCOC3)C2)c1.Cc1cccc(CCl)c1.Cc1cccc(CN(CC[C@@]2(c3ccc(F)cn3)CCO[C@]3(CCOC3)C2)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C28H37FN2O4.C24H30FNO2.C20H29FN2O4.C8H9Cl/c1-21-6-5-7-22(16-21)18-31(25(32)35-26(2,3)4)13-10-27(24-9-8-23(29)17-30-24)11-15-34-28(19-27)12-14-33-20-28;1-19-5-4-7-20(15-19)6-2-3-10-23(22-9-8-21(25)16-26-22)11-14-28-24(17-23)12-13-27-18-24;1-18(2,3)27-17(24)22-9-6-19(16-5-4-15(21)12-23-16)7-11-26-20(13-19)8-10-25-14-20;1-7-3-2-4-8(5-7)6-9/h5-9,16-17H,10-15,18-20H2,1-4H3;4-5,7-9,15-16H,2-3,6,10-14,17-18H2,1H3;4-5,12H,6-11,13-14H2,1-3H3,(H,22,24);2-5H,6H2,1H3/t27-,28-;23-,24-;19-,20-;/m111./s1
• InChIKey: JNONPDUMBXBYCY-OTWJTXBESA-N
• XLogP: 16.79
• TPSA: 161.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.19
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]carbamate;tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-N-[(3-methylphenyl)methyl]carbamate;1-(chloromethyl)-3-methylbenzene;5-fluoro-2-[(5S,9R)-9-[4-(3-methylphenyl)butyl]-2,6-dioxaspiro[4.5]decan-9-yl]pyridine?

The IUPAC name of tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]carbamate;tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-N-[(3-methylphenyl)methyl]carbamate;1-(chloromethyl)-3-methylbenzene;5-fluoro-2-[(5S,9R)-9-[4-(3-methylphenyl)butyl]-2,6-dioxaspiro[4.5]decan-9-yl]pyridine (CID 158969062) is tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]carbamate;tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-N-[(3-methylphenyl)methyl]carbamate;1-(chloromethyl)-3-methylbenzene;5-fluoro-2-[(5S,9R)-9-[4-(3-methylphenyl)butyl]-2,6-dioxaspiro[4.5]decan-9-yl]pyridine.

What is the SMILES notation for tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]carbamate;tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-N-[(3-methylphenyl)methyl]carbamate;1-(chloromethyl)-3-methylbenzene;5-fluoro-2-[(5S,9R)-9-[4-(3-methylphenyl)butyl]-2,6-dioxaspiro[4.5]decan-9-yl]pyridine?

The canonical SMILES for tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]carbamate;tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-N-[(3-methylphenyl)methyl]carbamate;1-(chloromethyl)-3-methylbenzene;5-fluoro-2-[(5S,9R)-9-[4-(3-methylphenyl)butyl]-2,6-dioxaspiro[4.5]decan-9-yl]pyridine is CC(C)(C)OC(=O)NCC[C@@]1(c2ccc(F)cn2)CCO[C@]2(CCOC2)C1.Cc1cccc(CCCC[C@@]2(c3ccc(F)cn3)CCO[C@]3(CCOC3)C2)c1.Cc1cccc(CCl)c1.Cc1cccc(CN(CC[C@@]2(c3ccc(F)cn3)CCO[C@]3(CCOC3)C2)C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]carbamate;tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-N-[(3-methylphenyl)methyl]carbamate;1-(chloromethyl)-3-methylbenzene;5-fluoro-2-[(5S,9R)-9-[4-(3-methylphenyl)butyl]-2,6-dioxaspiro[4.5]decan-9-yl]pyridine?

The InChIKey is JNONPDUMBXBYCY-OTWJTXBESA-N. The full InChI is InChI=1S/C28H37FN2O4.C24H30FNO2.C20H29FN2O4.C8H9Cl/c1-21-6-5-7-22(16-21)18-31(25(32)35-26(2,3)4)13-10-27(24-9-8-23(29)17-30-24)11-15-34-28(19-27)12-14-33-20-28;1-19-5-4-7-20(15-19)6-2-3-10-23(22-9-8-21(25)16-26-22)11-14-28-24(17-23)12-13-27-18-24;1-18(2,3)27-17(24)22-9-6-19(16-5-4-15(21)12-23-16)7-11-26-20(13-19)8-10-25-14-20;1-7-3-2-4-8(5-7)6-9/h5-9,16-17H,10-15,18-20H2,1-4H3;4-5,7-9,15-16H,2-3,6,10-14,17-18H2,1H3;4-5,12H,6-11,13-14H2,1-3H3,(H,22,24);2-5H,6H2,1H3/t27-,28-;23-,24-;19-,20-;/m111./s1.

What are the key properties of tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]carbamate;tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-N-[(3-methylphenyl)methyl]carbamate;1-(chloromethyl)-3-methylbenzene;5-fluoro-2-[(5S,9R)-9-[4-(3-methylphenyl)butyl]-2,6-dioxaspiro[4.5]decan-9-yl]pyridine?

tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]carbamate;tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-N-[(3-methylphenyl)methyl]carbamate;1-(chloromethyl)-3-methylbenzene;5-fluoro-2-[(5S,9R)-9-[4-(3-methylphenyl)butyl]-2,6-dioxaspiro[4.5]decan-9-yl]pyridine has a molecular weight of 1389.19 g/mol, XLogP of 16.79, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]carbamate;tert-butyl N-[2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethyl]-N-[(3-methylphenyl)methyl]carbamate;1-(chloromethyl)-3-methylbenzene;5-fluoro-2-[(5S,9R)-9-[4-(3-methylphenyl)butyl]-2,6-dioxaspiro[4.5]decan-9-yl]pyridine is sourced from PubChem (CID 158969062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).