1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C17H24F3N3O5 — CID 118742789

IUPAC1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cc(C(=O)N2CCOC3(CCNCC3)C2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3.C2HF3O2/c1-11(2)13-9-12(17-21-13)14(19)18-7-8-20-15(10-18)3-5-16-6-4-15;3-2(4,5)1(6)7/h9,11,16H,3-8,10H2,1-2H3;(H,6,7)
InChIKeySPUUZULSWOZHND-UHFFFAOYSA-N
MW407.39 g/mol
LogP2.03
Rot. Bonds2

About 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid

1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742789) has the molecular formula C17H24F3N3O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118742789
Molecular FormulaC17H24F3N3O5
Molecular Weight407.39 g/mol
Exact Mass407.17
IUPAC Name1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cc(C(=O)N2CCOC3(CCNCC3)C2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3.C2HF3O2/c1-11(2)13-9-12(17-21-13)14(19)18-7-8-20-15(10-18)3-5-16-6-4-15;3-2(4,5)1(6)7/h9,11,16H,3-8,10H2,1-2H3;(H,6,7)
InChIKeySPUUZULSWOZHND-UHFFFAOYSA-N
XLogP2.03
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(2-methyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;hydrochloride
CID 67291637
[3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 154775772
[9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155832396
(2-ethyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone
CID 58168456
(2-chlorophenyl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone
CID 97449217
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 163315098
[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 56702363
2-(5-oxa-8-azaspiro[3.5]nonane-8-carbonyl)pyridine-4-carboxylic acid
CID 122056337
[(5S)-5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 97454136
1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 22507707
(4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837685
[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 70785207

Frequently Asked Questions

What is the IUPAC name of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 118742789) is 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid is CC(C)c1cc(C(=O)N2CCOC3(CCNCC3)C2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SPUUZULSWOZHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3.C2HF3O2/c1-11(2)13-9-12(17-21-13)14(19)18-7-8-20-15(10-18)3-5-16-6-4-15;3-2(4,5)1(6)7/h9,11,16H,3-8,10H2,1-2H3;(H,6,7).
What are the key properties of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 407.39 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).