tert-butyl (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate

C22H36F3N3O3 — CID 166085551

IUPACtert-butyl (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(CN2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H36F3N3O3/c1-21(2,3)31-20(30)28-10-4-5-18(28)19(29)27-13-6-16(7-14-27)15-26-11-8-17(9-12-26)22(23,24)25/h16-18H,4-15H2,1-3H3/t18-/m0/s1
InChIKeyRASKNFBSTPWHAF-SFHVURJKSA-N
MW447.54 g/mol
LogP3.90
Rot. Bonds3

About tert-butyl (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 166085551) has the molecular formula C22H36F3N3O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID166085551
Molecular FormulaC22H36F3N3O3
Molecular Weight447.54 g/mol
Exact Mass447.27
IUPAC Nametert-butyl (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(CN2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H36F3N3O3/c1-21(2,3)31-20(30)28-10-4-5-18(28)19(29)27-13-6-16(7-14-27)15-26-11-8-17(9-12-26)22(23,24)25/h16-18H,4-15H2,1-3H3/t18-/m0/s1
InChIKeyRASKNFBSTPWHAF-SFHVURJKSA-N
XLogP3.90
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 166085551) is tert-butyl (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(CN2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of tert-butyl (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is RASKNFBSTPWHAF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H36F3N3O3/c1-21(2,3)31-20(30)28-10-4-5-18(28)19(29)27-13-6-16(7-14-27)15-26-11-8-17(9-12-26)22(23,24)25/h16-18H,4-15H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166085551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).