5-azaspiro[2.4]heptan-2-yl(pyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid

C13H19F3N2O3 — CID 155836379

IUPAC5-azaspiro[2.4]heptan-2-yl(pyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC12CCNC2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18N2O.C2HF3O2/c14-10(13-5-1-2-6-13)9-7-11(9)3-4-12-8-11;3-2(4,5)1(6)7/h9,12H,1-8H2;(H,6,7)
InChIKeyZXHZFNNGJHEJJO-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.24
Rot. Bonds1

About 5-azaspiro[2.4]heptan-2-yl(pyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid

5-azaspiro[2.4]heptan-2-yl(pyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155836379) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 5-azaspiro[2.4]heptan-2-yl(pyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-azaspiro[2.4]heptan-2-yl(pyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155836379
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name5-azaspiro[2.4]heptan-2-yl(pyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC12CCNC2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18N2O.C2HF3O2/c14-10(13-5-1-2-6-13)9-7-11(9)3-4-12-8-11;3-2(4,5)1(6)7/h9,12H,1-8H2;(H,6,7)
InChIKeyZXHZFNNGJHEJJO-UHFFFAOYSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9-Acetyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 118742202
13-(Cyclopropylmethyl)-9-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 118745550
4-(1-Aminocyclopropyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 19000558
4-Ethyl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155226429
1-(2-Pyrrolidin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65956592
1-(3-Pyrrolidin-3-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 81720347
3-[1-[3-(Trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]propanoic acid
CID 81721003
N-(2,2-difluoroethyl)-N-methyl-5-azaspiro[2.4]heptane-2-carboxamide
CID 120451495
13-(Cyclopropylmethyl)-9-(2-methylcyclopropanecarbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155844675
N-cyclobutyl-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155850429
[(2R,3R)-5-azaspiro[2.4]heptan-2-yl]-pyrrolidin-1-ylmethanone
CID 97492763
[(2S,3R)-5-azaspiro[2.4]heptan-2-yl]-pyrrolidin-1-ylmethanone
CID 97492764

Frequently Asked Questions

What is the IUPAC name of 5-azaspiro[2.4]heptan-2-yl(pyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-azaspiro[2.4]heptan-2-yl(pyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 155836379) is 5-azaspiro[2.4]heptan-2-yl(pyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-azaspiro[2.4]heptan-2-yl(pyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-azaspiro[2.4]heptan-2-yl(pyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CC12CCNC2)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-azaspiro[2.4]heptan-2-yl(pyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZXHZFNNGJHEJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O.C2HF3O2/c14-10(13-5-1-2-6-13)9-7-11(9)3-4-12-8-11;3-2(4,5)1(6)7/h9,12H,1-8H2;(H,6,7).
What are the key properties of 5-azaspiro[2.4]heptan-2-yl(pyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
5-azaspiro[2.4]heptan-2-yl(pyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 308.30 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azaspiro[2.4]heptan-2-yl(pyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).