ethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate

C21H34F3N3O4 — CID 123874614

IUPACethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(C3CCCN3C(=O)OCC(F)(F)F)CC2)CC1
InChIInChI=1S/C21H34F3N3O4/c1-2-30-19(28)26-10-3-5-17(9-14-26)25-12-7-16(8-13-25)18-6-4-11-27(18)20(29)31-15-21(22,23)24/h16-18H,2-15H2,1H3
InChIKeyWMFRFBVSODSQIQ-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.87
Rot. Bonds4

About ethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 123874614) has the molecular formula C21H34F3N3O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID123874614
Molecular FormulaC21H34F3N3O4
Molecular Weight449.51 g/mol
Exact Mass449.25
IUPAC Nameethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(C3CCCN3C(=O)OCC(F)(F)F)CC2)CC1
InChIInChI=1S/C21H34F3N3O4/c1-2-30-19(28)26-10-3-5-17(9-14-26)25-12-7-16(8-13-25)18-6-4-11-27(18)20(29)31-15-21(22,23)24/h16-18H,2-15H2,1H3
InChIKeyWMFRFBVSODSQIQ-UHFFFAOYSA-N
XLogP3.87
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate with MolForge

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Related Compounds

2,2-Difluoroethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88892225
2,2-Difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 89006129
2-Fluoroethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
CID 118303127
Ethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123207218
Ethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123330297
Ethyl 4-[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123371074
Ethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123533853
Ethyl 4-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123539313
Ethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123552032
Ethyl 4-[4-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123786271
Ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123970015
2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
CID 124192476

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate (CID 123874614) is ethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(C3CCCN3C(=O)OCC(F)(F)F)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is WMFRFBVSODSQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N3O4/c1-2-30-19(28)26-10-3-5-17(9-14-26)25-12-7-16(8-13-25)18-6-4-11-27(18)20(29)31-15-21(22,23)24/h16-18H,2-15H2,1H3.
What are the key properties of ethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 123874614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).