dimethyl 2-[3-(2,2-difluoro-3-morpholin-4-yl-3-oxopropyl)cyclohex-3-en-1-yl]propanedioate

C18H25F2NO6 — CID 170555190

IUPACdimethyl 2-[3-(2,2-difluoro-3-morpholin-4-yl-3-oxopropyl)cyclohex-3-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCC=C(CC(F)(F)C(=O)N2CCOCC2)C1
InChIInChI=1S/C18H25F2NO6/c1-25-15(22)14(16(23)26-2)13-5-3-4-12(10-13)11-18(19,20)17(24)21-6-8-27-9-7-21/h4,13-14H,3,5-11H2,1-2H3
InChIKeyGFLLKLBQUHUVEN-UHFFFAOYSA-N
MW389.40 g/mol
LogP1.56
Rot. Bonds6

About dimethyl 2-[3-(2,2-difluoro-3-morpholin-4-yl-3-oxopropyl)cyclohex-3-en-1-yl]propanedioate

dimethyl 2-[3-(2,2-difluoro-3-morpholin-4-yl-3-oxopropyl)cyclohex-3-en-1-yl]propanedioate (PubChem CID 170555190) has the molecular formula C18H25F2NO6 and a molecular weight of 389.40 g/mol. Its IUPAC name is dimethyl 2-[3-(2,2-difluoro-3-morpholin-4-yl-3-oxopropyl)cyclohex-3-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-(2,2-difluoro-3-morpholin-4-yl-3-oxopropyl)cyclohex-3-en-1-yl]propanedioate
PubChem CID170555190
Molecular FormulaC18H25F2NO6
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC Namedimethyl 2-[3-(2,2-difluoro-3-morpholin-4-yl-3-oxopropyl)cyclohex-3-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCC=C(CC(F)(F)C(=O)N2CCOCC2)C1
InChIInChI=1S/C18H25F2NO6/c1-25-15(22)14(16(23)26-2)13-5-3-4-12(10-13)11-18(19,20)17(24)21-6-8-27-9-7-21/h4,13-14H,3,5-11H2,1-2H3
InChIKeyGFLLKLBQUHUVEN-UHFFFAOYSA-N
XLogP1.56
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-(2,2-difluoro-3-morpholin-4-yl-3-oxopropyl)cyclohex-3-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[3-(2,2-difluoro-3-morpholin-4-yl-3-oxopropyl)cyclohex-3-en-1-yl]propanedioate (CID 170555190) is dimethyl 2-[3-(2,2-difluoro-3-morpholin-4-yl-3-oxopropyl)cyclohex-3-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[3-(2,2-difluoro-3-morpholin-4-yl-3-oxopropyl)cyclohex-3-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[3-(2,2-difluoro-3-morpholin-4-yl-3-oxopropyl)cyclohex-3-en-1-yl]propanedioate is COC(=O)C(C(=O)OC)C1CCC=C(CC(F)(F)C(=O)N2CCOCC2)C1.
What is the InChIKey of dimethyl 2-[3-(2,2-difluoro-3-morpholin-4-yl-3-oxopropyl)cyclohex-3-en-1-yl]propanedioate?
The InChIKey is GFLLKLBQUHUVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO6/c1-25-15(22)14(16(23)26-2)13-5-3-4-12(10-13)11-18(19,20)17(24)21-6-8-27-9-7-21/h4,13-14H,3,5-11H2,1-2H3.
What are the key properties of dimethyl 2-[3-(2,2-difluoro-3-morpholin-4-yl-3-oxopropyl)cyclohex-3-en-1-yl]propanedioate?
dimethyl 2-[3-(2,2-difluoro-3-morpholin-4-yl-3-oxopropyl)cyclohex-3-en-1-yl]propanedioate has a molecular weight of 389.40 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-(2,2-difluoro-3-morpholin-4-yl-3-oxopropyl)cyclohex-3-en-1-yl]propanedioate is sourced from PubChem (CID 170555190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).