[2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate

C30H43F3N2O9 — CID 123735470

About [2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate

[2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 123735470) has the molecular formula C30H43F3N2O9 and a molecular weight of 632.67 g/mol. Its IUPAC name is [2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
• PubChem CID: 123735470
• Molecular Formula: C30H43F3N2O9
• Molecular Weight: 632.67 g/mol
• Exact Mass: 632.29
• IUPAC Name: [2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)NC2CCCC(OCCCC(F)(F)F)C(OC3CCCC3)C(C)OC2=O)c1OCOC(=O)C(C)C
• InChI: InChI=1S/C30H43F3N2O9/c1-18(2)28(37)42-17-41-26-22(39-4)13-15-34-24(26)27(36)35-21-11-7-12-23(40-16-8-14-30(31,32)33)25(19(3)43-29(21)38)44-20-9-5-6-10-20/h13,15,18-21,23,25H,5-12,14,16-17H2,1-4H3,(H,35,36)
• InChIKey: ACPWADBHIQGZFB-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.67
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The IUPAC name of [2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 123735470) is [2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate.

What is the SMILES notation for [2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The canonical SMILES for [2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate is COc1ccnc(C(=O)NC2CCCC(OCCCC(F)(F)F)C(OC3CCCC3)C(C)OC2=O)c1OCOC(=O)C(C)C.

What is the InChIKey of [2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The InChIKey is ACPWADBHIQGZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F3N2O9/c1-18(2)28(37)42-17-41-26-22(39-4)13-15-34-24(26)27(36)35-21-11-7-12-23(40-16-8-14-30(31,32)33)25(19(3)43-29(21)38)44-20-9-5-6-10-20/h13,15,18-21,23,25H,5-12,14,16-17H2,1-4H3,(H,35,36).

What are the key properties of [2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

[2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 632.67 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 123735470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).