2,2,2-trifluoroethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate

C12H19F3N2O2 — CID 61068489

IUPAC2,2,2-trifluoroethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C12H19F3N2O2/c13-12(14,15)9-19-11(18)17-7-3-10(4-8-17)16-5-1-2-6-16/h10H,1-9H2
InChIKeyRDAHGZULMYCERY-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.25
Rot. Bonds2

About 2,2,2-trifluoroethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate

2,2,2-trifluoroethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate (PubChem CID 61068489) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate
PubChem CID61068489
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Name2,2,2-trifluoroethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C12H19F3N2O2/c13-12(14,15)9-19-11(18)17-7-3-10(4-8-17)16-5-1-2-6-16/h10H,1-9H2
InChIKeyRDAHGZULMYCERY-UHFFFAOYSA-N
XLogP2.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-Trifluoroethyl 2-[(morpholin-4-yl)methyl]pyrrolidine-1-carboxylate
CID 54593150
2,2,2-trifluoroethyl (2R)-2-[2-(dimethylamino)ethyl]pyrrolidine-1-carboxylate
CID 164640975
Tert-butyl 4-(3,3-difluoropyrrolidin-1-YL)piperidine-1-carboxylate
CID 53419023
Butyl 3-fluoro-4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 67239350
Tert-butyl 3-fluoro-4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 67240452
tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 67240453
2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate
CID 90758150
2,2-Difluoroethyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91175586
2-Fluoroethyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91325235
Tert-butyl 3,3-difluoro-4-(pyrrolidin-1-yl)piperidine-1-carboxylate
CID 122427964
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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate (CID 61068489) is 2,2,2-trifluoroethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate is O=C(OCC(F)(F)F)N1CCC(N2CCCC2)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The InChIKey is RDAHGZULMYCERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c13-12(14,15)9-19-11(18)17-7-3-10(4-8-17)16-5-1-2-6-16/h10H,1-9H2.
What are the key properties of 2,2,2-trifluoroethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate has a molecular weight of 280.29 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 61068489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).