1-[(2R)-2-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C16H24F3N3O4 — CID 175843841

IUPAC1-[(2R)-2-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC[C@@H]1C(=O)N1CC2(CCNCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2.C2HF3O2/c1-11(18)17-8-2-3-12(17)13(19)16-9-14(10-16)4-6-15-7-5-14;3-2(4,5)1(6)7/h12,15H,2-10H2,1H3;(H,6,7)/t12-;/m1./s1
InChIKeyLFWBBQUWFZDFIH-UTONKHPSSA-N
MW379.38 g/mol
LogP0.84
Rot. Bonds1

About 1-[(2R)-2-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[(2R)-2-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 175843841) has the molecular formula C16H24F3N3O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 1-[(2R)-2-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2R)-2-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID175843841
Molecular FormulaC16H24F3N3O4
Molecular Weight379.38 g/mol
Exact Mass379.17
IUPAC Name1-[(2R)-2-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC[C@@H]1C(=O)N1CC2(CCNCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2.C2HF3O2/c1-11(18)17-8-2-3-12(17)13(19)16-9-14(10-16)4-6-15-7-5-14;3-2(4,5)1(6)7/h12,15H,2-10H2,1H3;(H,6,7)/t12-;/m1./s1
InChIKeyLFWBBQUWFZDFIH-UTONKHPSSA-N
XLogP0.84
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2R)-2-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 175843841) is 1-[(2R)-2-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2R)-2-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2R)-2-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCC[C@@H]1C(=O)N1CC2(CCNCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2R)-2-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LFWBBQUWFZDFIH-UTONKHPSSA-N. The full InChI is InChI=1S/C14H23N3O2.C2HF3O2/c1-11(18)17-8-2-3-12(17)13(19)16-9-14(10-16)4-6-15-7-5-14;3-2(4,5)1(6)7/h12,15H,2-10H2,1H3;(H,6,7)/t12-;/m1./s1.
What are the key properties of 1-[(2R)-2-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[(2R)-2-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 379.38 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175843841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).