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

C21H32F3N3O4 — CID 155201029

IUPACethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(C4CCCN4C(=O)OC(F)(F)F)CC3)C2)C1
InChIInChI=1S/C21H32F3N3O4/c1-2-30-18(28)26-11-7-20(14-26)12-16(13-20)25-9-5-15(6-10-25)17-4-3-8-27(17)19(29)31-21(22,23)24/h15-17H,2-14H2,1H3
InChIKeyMOLZKSZMYZNODV-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.83
Rot. Bonds3

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

ethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 155201029) has the molecular formula C21H32F3N3O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is ethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID155201029
Molecular FormulaC21H32F3N3O4
Molecular Weight447.50 g/mol
Exact Mass447.23
IUPAC Nameethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(C4CCCN4C(=O)OC(F)(F)F)CC3)C2)C1
InChIInChI=1S/C21H32F3N3O4/c1-2-30-18(28)26-11-7-20(14-26)12-16(13-20)25-9-5-15(6-10-25)17-4-3-8-27(17)19(29)31-21(22,23)24/h15-17H,2-14H2,1H3
InChIKeyMOLZKSZMYZNODV-UHFFFAOYSA-N
XLogP3.83
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate with MolForge

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Related Compounds

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-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129190711
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-[1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 123164686
ethyl 6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 126555076
2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 135144805
azetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride
CID 158412131
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of ethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 155201029) is ethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for ethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC(C4CCCN4C(=O)OC(F)(F)F)CC3)C2)C1.
What is the InChIKey of ethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is MOLZKSZMYZNODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N3O4/c1-2-30-18(28)26-11-7-20(14-26)12-16(13-20)25-9-5-15(6-10-25)17-4-3-8-27(17)19(29)31-21(22,23)24/h15-17H,2-14H2,1H3.
What are the key properties of ethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
ethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 447.50 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 155201029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).