9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C21H32F3N3O4 — CID 155867686

IUPAC9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCN1CCCC2(CCC(=O)N2Cc2c(C)noc2C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O2.C2HF3O2/c1-4-5-11-21-12-6-8-19(10-13-21)9-7-18(23)22(19)14-17-15(2)20-24-16(17)3;3-2(4,5)1(6)7/h4-14H2,1-3H3;(H,6,7)
InChIKeyMZBJPMWEPFPAEU-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.07
Rot. Bonds5

About 9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155867686) has the molecular formula C21H32F3N3O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155867686
Molecular FormulaC21H32F3N3O4
Molecular Weight447.50 g/mol
Exact Mass447.23
IUPAC Name9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCN1CCCC2(CCC(=O)N2Cc2c(C)noc2C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O2.C2HF3O2/c1-4-5-11-21-12-6-8-19(10-13-21)9-7-18(23)22(19)14-17-15(2)20-24-16(17)3;3-2(4,5)1(6)7/h4-14H2,1-3H3;(H,6,7)
InChIKeyMZBJPMWEPFPAEU-UHFFFAOYSA-N
XLogP4.07
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155867686) is 9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is CCCCN1CCCC2(CCC(=O)N2Cc2c(C)noc2C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is MZBJPMWEPFPAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.C2HF3O2/c1-4-5-11-21-12-6-8-19(10-13-21)9-7-18(23)22(19)14-17-15(2)20-24-16(17)3;3-2(4,5)1(6)7/h4-14H2,1-3H3;(H,6,7).
What are the key properties of 9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 447.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).