ethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C21H34F3N3O2 — CID 129190711

IUPACethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(C4CCCN4CC(F)(F)F)CC3)C2)C1
InChIInChI=1S/C21H34F3N3O2/c1-2-29-19(28)27-11-7-20(14-27)12-17(13-20)25-9-5-16(6-10-25)18-4-3-8-26(18)15-21(22,23)24/h16-18H,2-15H2,1H3
InChIKeySWGHIWCOLQEIHX-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.74
Rot. Bonds4

About ethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 129190711) has the molecular formula C21H34F3N3O2 and a molecular weight of 417.52 g/mol. Its IUPAC name is ethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID129190711
Molecular FormulaC21H34F3N3O2
Molecular Weight417.52 g/mol
Exact Mass417.26
IUPAC Nameethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(C4CCCN4CC(F)(F)F)CC3)C2)C1
InChIInChI=1S/C21H34F3N3O2/c1-2-29-19(28)27-11-7-20(14-27)12-17(13-20)25-9-5-16(6-10-25)18-4-3-8-26(18)15-21(22,23)24/h16-18H,2-15H2,1H3
InChIKeySWGHIWCOLQEIHX-UHFFFAOYSA-N
XLogP3.74
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 155201029
ethyl 2-[4-[1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 123164686
ethyl 2-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129190795
ethyl 2-[4-[(2R)-1-(methylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118294958
ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295145
ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 123718861
ethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303391
ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 126511707
ethyl 2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295160
ethyl 2-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303202
ethyl 2-[4-[methyl-(1-methylcyclobutyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 155420170
ethyl 2-[4,4-dimethyl-2-oxo-3-(2,2,2-trifluoroethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 122539529

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of ethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 129190711) is ethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for ethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC(C4CCCN4CC(F)(F)F)CC3)C2)C1.
What is the InChIKey of ethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is SWGHIWCOLQEIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N3O2/c1-2-29-19(28)27-11-7-20(14-27)12-17(13-20)25-9-5-16(6-10-25)18-4-3-8-26(18)15-21(22,23)24/h16-18H,2-15H2,1H3.
What are the key properties of ethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
ethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 417.52 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 129190711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).