9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

C15H24F3N3O4 — CID 155864878

IUPAC9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCN1CCCC2(CC(C(=O)NC)=NO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H23N3O2.C2HF3O2/c1-3-4-7-16-8-5-6-13(10-16)9-11(15-18-13)12(17)14-2;3-2(4,5)1(6)7/h3-10H2,1-2H3,(H,14,17);(H,6,7)
InChIKeyUYLWRLZSCHIZAK-UHFFFAOYSA-N
MW367.37 g/mol
LogP1.78
Rot. Bonds4

About 9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155864878) has the molecular formula C15H24F3N3O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155864878
Molecular FormulaC15H24F3N3O4
Molecular Weight367.37 g/mol
Exact Mass367.17
IUPAC Name9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCN1CCCC2(CC(C(=O)NC)=NO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H23N3O2.C2HF3O2/c1-3-4-7-16-8-5-6-13(10-16)9-11(15-18-13)12(17)14-2;3-2(4,5)1(6)7/h3-10H2,1-2H3,(H,14,17);(H,6,7)
InChIKeyUYLWRLZSCHIZAK-UHFFFAOYSA-N
XLogP1.78
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-butyl-N-(3,3-difluorocyclobutyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131682461
N-methyl-9-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155864957
9-(2,3-dihydroxypropyl)-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155865050
N-methyl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131682458
9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155864755
9-[(3,3-difluorocyclobutyl)methyl]-N-propyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131682428
9-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 171695428
N-(3,3-difluorocyclobutyl)-9-(3-methylbutyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131682510
N-(1,1-dioxothiolan-3-yl)-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155864656
9-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131682582
9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155838823
3-amino-1-butylpiperidine-3-carboxylic acid
CID 117011811

Frequently Asked Questions

What is the IUPAC name of 9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155864878) is 9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is CCCCN1CCCC2(CC(C(=O)NC)=NO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UYLWRLZSCHIZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2.C2HF3O2/c1-3-4-7-16-8-5-6-13(10-16)9-11(15-18-13)12(17)14-2;3-2(4,5)1(6)7/h3-10H2,1-2H3,(H,14,17);(H,6,7).
What are the key properties of 9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 367.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-N-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).