methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate

C18H20FNO4 — CID 155054305

IUPACmethyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate
SMILESCOC(=O)C(C#N)C1(c2ccc(F)cc2)CCOC2(CCOC2)C1
InChIInChI=1S/C18H20FNO4/c1-22-16(21)15(10-20)18(13-2-4-14(19)5-3-13)7-9-24-17(11-18)6-8-23-12-17/h2-5,15H,6-9,11-12H2,1H3
InChIKeyKYQVQPLTOAZRIW-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.35
Rot. Bonds3

About methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate

methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate (PubChem CID 155054305) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate
PubChem CID155054305
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Namemethyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate
SMILESCOC(=O)C(C#N)C1(c2ccc(F)cc2)CCOC2(CCOC2)C1
InChIInChI=1S/C18H20FNO4/c1-22-16(21)15(10-20)18(13-2-4-14(19)5-3-13)7-9-24-17(11-18)6-8-23-12-17/h2-5,15H,6-9,11-12H2,1H3
InChIKeyKYQVQPLTOAZRIW-UHFFFAOYSA-N
XLogP2.35
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate?
The IUPAC name of methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate (CID 155054305) is methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate.
What is the SMILES notation for methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate?
The canonical SMILES for methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate is COC(=O)C(C#N)C1(c2ccc(F)cc2)CCOC2(CCOC2)C1.
What is the InChIKey of methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate?
The InChIKey is KYQVQPLTOAZRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4/c1-22-16(21)15(10-20)18(13-2-4-14(19)5-3-13)7-9-24-17(11-18)6-8-23-12-17/h2-5,15H,6-9,11-12H2,1H3.
What are the key properties of methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate?
methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate has a molecular weight of 333.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate is sourced from PubChem (CID 155054305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).