methyl 5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate

C21H29FN2O3 — CID 45227346

IUPACmethyl 5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC2(CCCN(Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C21H29FN2O3/c1-27-20(26)5-2-4-19(25)24-13-11-21(16-24)10-3-12-23(15-21)14-17-6-8-18(22)9-7-17/h6-9H,2-5,10-16H2,1H3
InChIKeyWEHMTWNZTFDGIO-UHFFFAOYSA-N
MW376.47 g/mol
LogP2.98
Rot. Bonds6

About methyl 5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate

methyl 5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate (PubChem CID 45227346) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is methyl 5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate
PubChem CID45227346
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Namemethyl 5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC2(CCCN(Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C21H29FN2O3/c1-27-20(26)5-2-4-19(25)24-13-11-21(16-24)10-3-12-23(15-21)14-17-6-8-18(22)9-7-17/h6-9H,2-5,10-16H2,1H3
InChIKeyWEHMTWNZTFDGIO-UHFFFAOYSA-N
XLogP2.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate (CID 45227346) is methyl 5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CCC2(CCCN(Cc3ccc(F)cc3)C2)C1.
What is the InChIKey of methyl 5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate?
The InChIKey is WEHMTWNZTFDGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-27-20(26)5-2-4-19(25)24-13-11-21(16-24)10-3-12-23(15-21)14-17-6-8-18(22)9-7-17/h6-9H,2-5,10-16H2,1H3.
What are the key properties of methyl 5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate?
methyl 5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate has a molecular weight of 376.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate is sourced from PubChem (CID 45227346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).