methyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate

C21H28F2N2O3 — CID 42240701

IUPACmethyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CC[C@]2(CCCN(Cc3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C21H28F2N2O3/c1-28-20(27)5-2-4-19(26)25-11-9-21(15-25)8-3-10-24(14-21)13-16-6-7-17(22)18(23)12-16/h6-7,12H,2-5,8-11,13-15H2,1H3/t21-/m0/s1
InChIKeyALSOUHMOOYKQFA-NRFANRHFSA-N
MW394.46 g/mol
LogP3.12
Rot. Bonds6

About methyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate

methyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate (PubChem CID 42240701) has the molecular formula C21H28F2N2O3 and a molecular weight of 394.46 g/mol. Its IUPAC name is methyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate
PubChem CID42240701
Molecular FormulaC21H28F2N2O3
Molecular Weight394.46 g/mol
Exact Mass394.21
IUPAC Namemethyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CC[C@]2(CCCN(Cc3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C21H28F2N2O3/c1-28-20(27)5-2-4-19(26)25-11-9-21(15-25)8-3-10-24(14-21)13-16-6-7-17(22)18(23)12-16/h6-7,12H,2-5,8-11,13-15H2,1H3/t21-/m0/s1
InChIKeyALSOUHMOOYKQFA-NRFANRHFSA-N
XLogP3.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate with MolForge

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Related Compounds

1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one
CID 42403983
3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 42191894
3-[2-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 42299965
cyclopenten-1-yl-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 45186865
1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 42518118
1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 45221335
5-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]-1H-pyridin-2-one
CID 45224663
2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 45182786
1-[(5R)-2-[(4-acetylphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-3-methoxypropan-1-one
CID 95208439
(5R)-2-[(4-chloro-3-fluorophenyl)methyl]-N,N-dimethyl-2,7-diazaspiro[4.5]decane-7-carboxamide
CID 97482624
1-[(3,4-difluorophenyl)methyl]-3-methylpiperidin-3-ol
CID 115873594
1-[(5S)-9-[(3-ethenylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-methoxyethanone
CID 95211406

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate (CID 42240701) is methyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CC[C@]2(CCCN(Cc3ccc(F)c(F)c3)C2)C1.
What is the InChIKey of methyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate?
The InChIKey is ALSOUHMOOYKQFA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28F2N2O3/c1-28-20(27)5-2-4-19(26)25-11-9-21(15-25)8-3-10-24(14-21)13-16-6-7-17(22)18(23)12-16/h6-7,12H,2-5,8-11,13-15H2,1H3/t21-/m0/s1.
What are the key properties of methyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate?
methyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate has a molecular weight of 394.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate is sourced from PubChem (CID 42240701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).