methyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate

C12H17F3N2O3 — CID 91275869

IUPACmethyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate
SMILESCOC(=O)C(N1CC2(CCNCC2)CC1=O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-20-10(19)9(12(13,14)15)17-7-11(6-8(17)18)2-4-16-5-3-11/h9,16H,2-7H2,1H3
InChIKeyBWJMHDBVTXAUNP-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.69
Rot. Bonds2

About methyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate

methyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate (PubChem CID 91275869) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate
PubChem CID91275869
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Namemethyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate
SMILESCOC(=O)C(N1CC2(CCNCC2)CC1=O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-20-10(19)9(12(13,14)15)17-7-11(6-8(17)18)2-4-16-5-3-11/h9,16H,2-7H2,1H3
InChIKeyBWJMHDBVTXAUNP-UHFFFAOYSA-N
XLogP0.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoate
CID 59833170
Acetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate
CID 66644799
2-(3-Oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoic acid;3,3,3-trifluoropropanoic acid
CID 66644801
Acetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)acetate
CID 68761549
2-(3-Oxo-2,8-diazaspiro[4.5]decan-2-yl)acetic acid;3,3,3-trifluoropropanoic acid
CID 68761551
Methyl (3-oxo-2,8-diazaspiro[4.5]dec-2-yl)acetate trifluoromethyl acetic acid salt
CID 86662292
methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]propanoate
CID 166156944
methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]propanoate
CID 166157277
Ethane;methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate
CID 170587441
Methyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate
CID 170587448
methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate
CID 177032329
Methyl 1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxylate
CID 63708780

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate (CID 91275869) is methyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate is COC(=O)C(N1CC2(CCNCC2)CC1=O)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate?
The InChIKey is BWJMHDBVTXAUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-20-10(19)9(12(13,14)15)17-7-11(6-8(17)18)2-4-16-5-3-11/h9,16H,2-7H2,1H3.
What are the key properties of methyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate?
methyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate has a molecular weight of 294.27 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate is sourced from PubChem (CID 91275869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).