acetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate

C14H21F3N2O5 — CID 66644799

IUPACacetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate
SMILESCC(=O)O.CC(C(=O)OC(F)(F)F)N1CC2(CCNCC2)CC1=O
InChIInChI=1S/C12H17F3N2O3.C2H4O2/c1-8(10(19)20-12(13,14)15)17-7-11(6-9(17)18)2-4-16-5-3-11;1-2(3)4/h8,16H,2-7H2,1H3;1H3,(H,3,4)
InChIKeyXTXGZQCRZSUCIK-UHFFFAOYSA-N
MW354.33 g/mol
LogP1.13
Rot. Bonds2

About acetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate

acetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate (PubChem CID 66644799) has the molecular formula C14H21F3N2O5 and a molecular weight of 354.33 g/mol. Its IUPAC name is acetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate.

Molecular Properties

Compound Nameacetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate
PubChem CID66644799
Molecular FormulaC14H21F3N2O5
Molecular Weight354.33 g/mol
Exact Mass354.14
IUPAC Nameacetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate
SMILESCC(=O)O.CC(C(=O)OC(F)(F)F)N1CC2(CCNCC2)CC1=O
InChIInChI=1S/C12H17F3N2O3.C2H4O2/c1-8(10(19)20-12(13,14)15)17-7-11(6-9(17)18)2-4-16-5-3-11;1-2(3)4/h8,16H,2-7H2,1H3;1H3,(H,3,4)
InChIKeyXTXGZQCRZSUCIK-UHFFFAOYSA-N
XLogP1.13
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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 3,3,3-trifluoro-2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate
CID 91275869
2-[(5R)-10-oxo-1,9-diazaspiro[4.5]decan-9-yl]acetic acid;trifluoromethyl acetate
CID 143249439
1-[(2R)-2-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 175843841
methyl (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate
CID 177032329
Methyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid
CID 25157731
Trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate
CID 66644800
Trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)acetate
CID 68761550
2-[(4-Ethylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258002

Frequently Asked Questions

What is the IUPAC name of acetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate?
The IUPAC name of acetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate (CID 66644799) is acetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate.
What is the SMILES notation for acetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate?
The canonical SMILES for acetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate is CC(=O)O.CC(C(=O)OC(F)(F)F)N1CC2(CCNCC2)CC1=O.
What is the InChIKey of acetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate?
The InChIKey is XTXGZQCRZSUCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3.C2H4O2/c1-8(10(19)20-12(13,14)15)17-7-11(6-9(17)18)2-4-16-5-3-11;1-2(3)4/h8,16H,2-7H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate?
acetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate has a molecular weight of 354.33 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;trifluoromethyl 2-(3-oxo-2,8-diazaspiro[4.5]decan-2-yl)propanoate is sourced from PubChem (CID 66644799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).