tert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate

C17H20ClF3N2O3 — CID 177204927

IUPACtert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate
SMILESC[C@H]1CC(=O)[C@H](c2ccc(C(F)(F)F)nc2Cl)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H20ClF3N2O3/c1-9-7-11(24)13(23(8-9)15(25)26-16(2,3)4)10-5-6-12(17(19,20)21)22-14(10)18/h5-6,9,13H,7-8H2,1-4H3/t9-,13-/m0/s1
InChIKeyNRTWIQREZCBCKD-ZANVPECISA-N
MW392.81 g/mol
LogP4.64
Rot. Bonds1

About tert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate

tert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate (PubChem CID 177204927) has the molecular formula C17H20ClF3N2O3 and a molecular weight of 392.81 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate
PubChem CID177204927
Molecular FormulaC17H20ClF3N2O3
Molecular Weight392.81 g/mol
Exact Mass392.11
IUPAC Nametert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate
SMILESC[C@H]1CC(=O)[C@H](c2ccc(C(F)(F)F)nc2Cl)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H20ClF3N2O3/c1-9-7-11(24)13(23(8-9)15(25)26-16(2,3)4)10-5-6-12(17(19,20)21)22-14(10)18/h5-6,9,13H,7-8H2,1-4H3/t9-,13-/m0/s1
InChIKeyNRTWIQREZCBCKD-ZANVPECISA-N
XLogP4.64
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-6-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-hydroxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 177207205
tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate
CID 155819641
tert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 178084642
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166524788
tert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate
CID 177205269
tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155733544
tert-butyl 2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (5R)-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (5S)-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;methyl thiohypofluorite
CID 162110920
tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 70865337
tert-butyl (4R)-4-fluoro-4-(fluoromethyl)-2-[[3-isocyano-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 176786709
tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 133496079
tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753101
tert-butyl 4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
CID 170143798

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate (CID 177204927) is tert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate is C[C@H]1CC(=O)[C@H](c2ccc(C(F)(F)F)nc2Cl)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate?
The InChIKey is NRTWIQREZCBCKD-ZANVPECISA-N. The full InChI is InChI=1S/C17H20ClF3N2O3/c1-9-7-11(24)13(23(8-9)15(25)26-16(2,3)4)10-5-6-12(17(19,20)21)22-14(10)18/h5-6,9,13H,7-8H2,1-4H3/t9-,13-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate?
tert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate has a molecular weight of 392.81 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 177204927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).