2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

C17H24F3N3O4 — CID 118742818

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CC2(CCCCN2C)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2.C2HF3O2/c1-11-13(12(2)20-16-11)9-18-10-15(8-14(18)19)6-4-5-7-17(15)3;3-2(4,5)1(6)7/h4-10H2,1-3H3;(H,6,7)
InChIKeyPPVHZVZKWRVSQH-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.51
Rot. Bonds2

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118742818) has the molecular formula C17H24F3N3O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118742818
Molecular FormulaC17H24F3N3O4
Molecular Weight391.39 g/mol
Exact Mass391.17
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CC2(CCCCN2C)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2.C2HF3O2/c1-11-13(12(2)20-16-11)9-18-10-15(8-14(18)19)6-4-5-7-17(15)3;3-2(4,5)1(6)7/h4-10H2,1-3H3;(H,6,7)
InChIKeyPPVHZVZKWRVSQH-UHFFFAOYSA-N
XLogP2.51
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (CID 118742818) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CC2(CCCCN2C)CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is PPVHZVZKWRVSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.C2HF3O2/c1-11-13(12(2)20-16-11)9-18-10-15(8-14(18)19)6-4-5-7-17(15)3;3-2(4,5)1(6)7/h4-10H2,1-3H3;(H,6,7).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 391.39 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).