tert-butyl (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate

C18H22ClF3N2O4 — CID 177304473

IUPACtert-butyl (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate
SMILESC[C@H]1CC(=O)C(C(=O)OC(C)(C)C)[C@@H](COc2cnc(Cl)c(C(F)(F)F)c2)N1
InChIInChI=1S/C18H22ClF3N2O4/c1-9-5-13(25)14(16(26)28-17(2,3)4)12(24-9)8-27-10-6-11(18(20,21)22)15(19)23-7-10/h6-7,9,12,14,24H,5,8H2,1-4H3/t9-,12+,14?/m0/s1
InChIKeyRBUHNQVKMLROSJ-ISLUWDGWSA-N
MW422.83 g/mol
LogP3.41
Rot. Bonds4

About tert-butyl (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate

tert-butyl (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate (PubChem CID 177304473) has the molecular formula C18H22ClF3N2O4 and a molecular weight of 422.83 g/mol. Its IUPAC name is tert-butyl (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate
PubChem CID177304473
Molecular FormulaC18H22ClF3N2O4
Molecular Weight422.83 g/mol
Exact Mass422.12
IUPAC Nametert-butyl (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate
SMILESC[C@H]1CC(=O)C(C(=O)OC(C)(C)C)[C@@H](COc2cnc(Cl)c(C(F)(F)F)c2)N1
InChIInChI=1S/C18H22ClF3N2O4/c1-9-5-13(25)14(16(26)28-17(2,3)4)12(24-9)8-27-10-6-11(18(20,21)22)15(19)23-7-10/h6-7,9,12,14,24H,5,8H2,1-4H3/t9-,12+,14?/m0/s1
InChIKeyRBUHNQVKMLROSJ-ISLUWDGWSA-N
XLogP3.41
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate
CID 177304074
(2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one
CID 177304083
2-[[6-Chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one
CID 177758415
Tert-butyl 3-amino-3-(5-ethoxy-3-pyridinyl)propanoate
CID 20674687
3(S)-Amino-3-(5-ethoxy-pyridin-3-yl)-propionic acid tert-butyl ester
CID 54274193
tert-butyl 2-[(6-chloro-5-pentyl-3-pyridinyl)oxy]-2-[(2R)-pyrrolidin-2-yl]acetate
CID 88326003
tert-butyl (3S)-3-amino-3-(5-propoxy-3-pyridinyl)propanoate
CID 169803946

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate (CID 177304473) is tert-butyl (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate is C[C@H]1CC(=O)C(C(=O)OC(C)(C)C)[C@@H](COc2cnc(Cl)c(C(F)(F)F)c2)N1.
What is the InChIKey of tert-butyl (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate?
The InChIKey is RBUHNQVKMLROSJ-ISLUWDGWSA-N. The full InChI is InChI=1S/C18H22ClF3N2O4/c1-9-5-13(25)14(16(26)28-17(2,3)4)12(24-9)8-27-10-6-11(18(20,21)22)15(19)23-7-10/h6-7,9,12,14,24H,5,8H2,1-4H3/t9-,12+,14?/m0/s1.
What are the key properties of tert-butyl (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate?
tert-butyl (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate has a molecular weight of 422.83 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 177304473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).