tert-butyl 4-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)-4-(trifluoromethyl)piperidine-1-carboxylate

C18H27F3N2O4 — CID 170621571

IUPACtert-butyl 4-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCOC3(CC3)C2)(C(F)(F)F)CC1
InChIInChI=1S/C18H27F3N2O4/c1-15(2,3)27-14(25)22-8-6-17(7-9-22,18(19,20)21)13(24)23-10-11-26-16(12-23)4-5-16/h4-12H2,1-3H3
InChIKeyBSUQLGUEJXSRFJ-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.96
Rot. Bonds1

About tert-butyl 4-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)-4-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl 4-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)-4-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 170621571) has the molecular formula C18H27F3N2O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is tert-butyl 4-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)-4-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)-4-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID170621571
Molecular FormulaC18H27F3N2O4
Molecular Weight392.42 g/mol
Exact Mass392.19
IUPAC Nametert-butyl 4-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCOC3(CC3)C2)(C(F)(F)F)CC1
InChIInChI=1S/C18H27F3N2O4/c1-15(2,3)27-14(25)22-8-6-17(7-9-22,18(19,20)21)13(24)23-10-11-26-16(12-23)4-5-16/h4-12H2,1-3H3
InChIKeyBSUQLGUEJXSRFJ-UHFFFAOYSA-N
XLogP2.96
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)-4-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)-4-(trifluoromethyl)piperidine-1-carboxylate (CID 170621571) is tert-butyl 4-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)-4-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)-4-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)-4-(trifluoromethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCOC3(CC3)C2)(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)-4-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is BSUQLGUEJXSRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O4/c1-15(2,3)27-14(25)22-8-6-17(7-9-22,18(19,20)21)13(24)23-10-11-26-16(12-23)4-5-16/h4-12H2,1-3H3.
What are the key properties of tert-butyl 4-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)-4-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl 4-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)-4-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)-4-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 170621571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).