ethyl 2-[4-[1,3-oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C21H31F3N4O3 — CID 126511773

IUPACethyl 2-[4-[1,3-oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(N(Cc4cnco4)CC(F)(F)F)CC3)C2)C1
InChIInChI=1S/C21H31F3N4O3/c1-2-30-19(29)27-8-5-20(13-27)9-17(10-20)26-6-3-16(4-7-26)28(14-21(22,23)24)12-18-11-25-15-31-18/h11,15-17H,2-10,12-14H2,1H3
InChIKeyQZWSMKFGACEYIR-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.51
Rot. Bonds6

About ethyl 2-[4-[1,3-oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[4-[1,3-oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 126511773) has the molecular formula C21H31F3N4O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is ethyl 2-[4-[1,3-oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[1,3-oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID126511773
Molecular FormulaC21H31F3N4O3
Molecular Weight444.50 g/mol
Exact Mass444.23
IUPAC Nameethyl 2-[4-[1,3-oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(N(Cc4cnco4)CC(F)(F)F)CC3)C2)C1
InChIInChI=1S/C21H31F3N4O3/c1-2-30-19(29)27-8-5-20(13-27)9-17(10-20)26-6-3-16(4-7-26)28(14-21(22,23)24)12-18-11-25-15-31-18/h11,15-17H,2-10,12-14H2,1H3
InChIKeyQZWSMKFGACEYIR-UHFFFAOYSA-N
XLogP3.51
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1,3-oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of ethyl 2-[4-[1,3-oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 126511773) is ethyl 2-[4-[1,3-oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-[1,3-oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for ethyl 2-[4-[1,3-oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC(N(Cc4cnco4)CC(F)(F)F)CC3)C2)C1.
What is the InChIKey of ethyl 2-[4-[1,3-oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is QZWSMKFGACEYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O3/c1-2-30-19(29)27-8-5-20(13-27)9-17(10-20)26-6-3-16(4-7-26)28(14-21(22,23)24)12-18-11-25-15-31-18/h11,15-17H,2-10,12-14H2,1H3.
What are the key properties of ethyl 2-[4-[1,3-oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
ethyl 2-[4-[1,3-oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 444.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1,3-oxazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 126511773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).