tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

C25H32F3N5O8 — CID 131728865

IUPACtert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2coc(N3CCOCC3)n2)C(COc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N5O6.C2HF3O2/c1-23(2,3)34-22(30)27-7-8-28(17(14-27)15-32-18-5-4-6-24-13-18)20(29)19-16-33-21(25-19)26-9-11-31-12-10-26;3-2(4,5)1(6)7/h4-6,13,16-17H,7-12,14-15H2,1-3H3;(H,6,7)
InChIKeySRCUIKLUSWJAGS-UHFFFAOYSA-N
MW587.55 g/mol
LogP2.68
Rot. Bonds5

About tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 131728865) has the molecular formula C25H32F3N5O8 and a molecular weight of 587.55 g/mol. Its IUPAC name is tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID131728865
Molecular FormulaC25H32F3N5O8
Molecular Weight587.55 g/mol
Exact Mass587.22
IUPAC Nametert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2coc(N3CCOCC3)n2)C(COc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N5O6.C2HF3O2/c1-23(2,3)34-22(30)27-7-8-28(17(14-27)15-32-18-5-4-6-24-13-18)20(29)19-16-33-21(25-19)26-9-11-31-12-10-26;3-2(4,5)1(6)7/h4-6,13,16-17H,7-12,14-15H2,1-3H3;(H,6,7)
InChIKeySRCUIKLUSWJAGS-UHFFFAOYSA-N
XLogP2.68
TPSA147.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 131728859
4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate
CID 89313286
4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride
CID 158847293
tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 161075955
tert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate
CID 59671614
tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 162002772
tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate
CID 124841498
[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155853738
tert-butyl 2-pyridin-3-ylmorpholine-4-carboxylate
CID 16737894
(2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66797032
(2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86331737
tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate
CID 166449816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 131728865) is tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCN(C(=O)c2coc(N3CCOCC3)n2)C(COc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is SRCUIKLUSWJAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O6.C2HF3O2/c1-23(2,3)34-22(30)27-7-8-28(17(14-27)15-32-18-5-4-6-24-13-18)20(29)19-16-33-21(25-19)26-9-11-31-12-10-26;3-2(4,5)1(6)7/h4-6,13,16-17H,7-12,14-15H2,1-3H3;(H,6,7).
What are the key properties of tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 587.55 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131728865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).