[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-(6-azaspiro[3.4]octan-2-ylmethyl)carbamate;2,2,2-trifluoroacetic acid

C17H23F3N4O6 — CID 158770956

IUPAC[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-(6-azaspiro[3.4]octan-2-ylmethyl)carbamate;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cc(COC(=O)NCC2CC3(CCNC3)C2)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O4.C2HF3O2/c1-16-13(20)12-4-11(23-19-12)8-22-14(21)18-7-10-5-15(6-10)2-3-17-9-15;3-2(4,5)1(6)7/h4,10,17H,2-3,5-9H2,1H3,(H,16,20)(H,18,21);(H,6,7)
InChIKeyIPVYTNISYGJFIO-UHFFFAOYSA-N
MW436.39 g/mol
LogP1.28
Rot. Bonds5

About [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-(6-azaspiro[3.4]octan-2-ylmethyl)carbamate;2,2,2-trifluoroacetic acid

[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-(6-azaspiro[3.4]octan-2-ylmethyl)carbamate;2,2,2-trifluoroacetic acid (PubChem CID 158770956) has the molecular formula C17H23F3N4O6 and a molecular weight of 436.39 g/mol. Its IUPAC name is [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-(6-azaspiro[3.4]octan-2-ylmethyl)carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-(6-azaspiro[3.4]octan-2-ylmethyl)carbamate;2,2,2-trifluoroacetic acid
PubChem CID158770956
Molecular FormulaC17H23F3N4O6
Molecular Weight436.39 g/mol
Exact Mass436.16
IUPAC Name[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-(6-azaspiro[3.4]octan-2-ylmethyl)carbamate;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cc(COC(=O)NCC2CC3(CCNC3)C2)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O4.C2HF3O2/c1-16-13(20)12-4-11(23-19-12)8-22-14(21)18-7-10-5-15(6-10)2-3-17-9-15;3-2(4,5)1(6)7/h4,10,17H,2-3,5-9H2,1H3,(H,16,20)(H,18,21);(H,6,7)
InChIKeyIPVYTNISYGJFIO-UHFFFAOYSA-N
XLogP1.28
TPSA142.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-(6-azaspiro[3.4]octan-2-ylmethyl)carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-(6-azaspiro[3.4]octan-2-ylmethyl)carbamate;2,2,2-trifluoroacetic acid (CID 158770956) is [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-(6-azaspiro[3.4]octan-2-ylmethyl)carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-(6-azaspiro[3.4]octan-2-ylmethyl)carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-(6-azaspiro[3.4]octan-2-ylmethyl)carbamate;2,2,2-trifluoroacetic acid is CNC(=O)c1cc(COC(=O)NCC2CC3(CCNC3)C2)on1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-(6-azaspiro[3.4]octan-2-ylmethyl)carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is IPVYTNISYGJFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4.C2HF3O2/c1-16-13(20)12-4-11(23-19-12)8-22-14(21)18-7-10-5-15(6-10)2-3-17-9-15;3-2(4,5)1(6)7/h4,10,17H,2-3,5-9H2,1H3,(H,16,20)(H,18,21);(H,6,7).
What are the key properties of [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-(6-azaspiro[3.4]octan-2-ylmethyl)carbamate;2,2,2-trifluoroacetic acid?
[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-(6-azaspiro[3.4]octan-2-ylmethyl)carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 436.39 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl N-(6-azaspiro[3.4]octan-2-ylmethyl)carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158770956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).