methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate

C20H27FN2O3 — CID 118744547

IUPACmethyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC2(CCCN2Cc2cccc(F)c2)C1
InChIInChI=1S/C20H27FN2O3/c1-26-19(25)8-7-18(24)22-11-3-9-20(15-22)10-4-12-23(20)14-16-5-2-6-17(21)13-16/h2,5-6,13H,3-4,7-12,14-15H2,1H3
InChIKeyZDUFEHIYXDVHIH-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.74
Rot. Bonds5

About methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate

methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate (PubChem CID 118744547) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate
PubChem CID118744547
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Namemethyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC2(CCCN2Cc2cccc(F)c2)C1
InChIInChI=1S/C20H27FN2O3/c1-26-19(25)8-7-18(24)22-11-3-9-20(15-22)10-4-12-23(20)14-16-5-2-6-17(21)13-16/h2,5-6,13H,3-4,7-12,14-15H2,1H3
InChIKeyZDUFEHIYXDVHIH-UHFFFAOYSA-N
XLogP2.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate (CID 118744547) is methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCCC2(CCCN2Cc2cccc(F)c2)C1.
What is the InChIKey of methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate?
The InChIKey is ZDUFEHIYXDVHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-26-19(25)8-7-18(24)22-11-3-9-20(15-22)10-4-12-23(20)14-16-5-2-6-17(21)13-16/h2,5-6,13H,3-4,7-12,14-15H2,1H3.
What are the key properties of methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate?
methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate has a molecular weight of 362.45 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate is sourced from PubChem (CID 118744547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).