tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate

C18H23F3N2O3 — CID 58563799

IUPACtert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)23-9-5-4-6-14(23)15(24)10-13-8-7-12(11-22-13)18(19,20)21/h7-8,11,14H,4-6,9-10H2,1-3H3/t14-/m0/s1
InChIKeySHSAUOLXSIRURF-AWEZNQCLSA-N
MW372.39 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate (PubChem CID 58563799) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate
PubChem CID58563799
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Nametert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)23-9-5-4-6-14(23)15(24)10-13-8-7-12(11-22-13)18(19,20)21/h7-8,11,14H,4-6,9-10H2,1-3H3/t14-/m0/s1
InChIKeySHSAUOLXSIRURF-AWEZNQCLSA-N
XLogP4.00
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate
CID 93481126
tert-butyl (2S)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 170977694
tert-butyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 42905399
tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 155735409
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
1-[(2S)-piperidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58563887
tert-butyl 2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 70865351
tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate
CID 165464367
1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 158966557
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112
tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 91384795
4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 58384782

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate (CID 58563799) is tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)Cc1ccc(C(F)(F)F)cn1.
What is the InChIKey of tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate?
The InChIKey is SHSAUOLXSIRURF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)23-9-5-4-6-14(23)15(24)10-13-8-7-12(11-22-13)18(19,20)21/h7-8,11,14H,4-6,9-10H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 4.00, 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-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 58563799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).