ethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-difluoro-3-(4-iodophenyl)propanoate

C18H22F2INO4 — CID 164675223

IUPACethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-difluoro-3-(4-iodophenyl)propanoate
SMILESCCOC(=O)C(F)(F)C(c1ccc(I)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H22F2INO4/c1-2-24-16(23)18(19,20)15(13-3-5-14(21)6-4-13)22-9-7-17(8-10-22)25-11-12-26-17/h3-6,15H,2,7-12H2,1H3
InChIKeyOWZPAMLUVLWXFE-UHFFFAOYSA-N
MW481.28 g/mol
LogP3.37
Rot. Bonds5

About ethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-difluoro-3-(4-iodophenyl)propanoate

ethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-difluoro-3-(4-iodophenyl)propanoate (PubChem CID 164675223) has the molecular formula C18H22F2INO4 and a molecular weight of 481.28 g/mol. Its IUPAC name is ethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-difluoro-3-(4-iodophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-difluoro-3-(4-iodophenyl)propanoate
PubChem CID164675223
Molecular FormulaC18H22F2INO4
Molecular Weight481.28 g/mol
Exact Mass481.06
IUPAC Nameethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-difluoro-3-(4-iodophenyl)propanoate
SMILESCCOC(=O)C(F)(F)C(c1ccc(I)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H22F2INO4/c1-2-24-16(23)18(19,20)15(13-3-5-14(21)6-4-13)22-9-7-17(8-10-22)25-11-12-26-17/h3-6,15H,2,7-12H2,1H3
InChIKeyOWZPAMLUVLWXFE-UHFFFAOYSA-N
XLogP3.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.28
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-difluoro-3-(4-iodophenyl)propanoate?
The IUPAC name of ethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-difluoro-3-(4-iodophenyl)propanoate (CID 164675223) is ethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-difluoro-3-(4-iodophenyl)propanoate.
What is the SMILES notation for ethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-difluoro-3-(4-iodophenyl)propanoate?
The canonical SMILES for ethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-difluoro-3-(4-iodophenyl)propanoate is CCOC(=O)C(F)(F)C(c1ccc(I)cc1)N1CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-difluoro-3-(4-iodophenyl)propanoate?
The InChIKey is OWZPAMLUVLWXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2INO4/c1-2-24-16(23)18(19,20)15(13-3-5-14(21)6-4-13)22-9-7-17(8-10-22)25-11-12-26-17/h3-6,15H,2,7-12H2,1H3.
What are the key properties of ethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-difluoro-3-(4-iodophenyl)propanoate?
ethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-difluoro-3-(4-iodophenyl)propanoate has a molecular weight of 481.28 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-difluoro-3-(4-iodophenyl)propanoate is sourced from PubChem (CID 164675223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).