tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate

C17H22ClF3N2O3 — CID 86335159

IUPACtert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](COc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C17H22ClF3N2O3/c1-16(2,3)26-15(24)23-6-4-5-11(9-23)10-25-14-13(18)7-12(8-22-14)17(19,20)21/h7-8,11H,4-6,9-10H2,1-3H3/t11-/m0/s1
InChIKeyYEATWQKDKDGKMM-NSHDSACASA-N
MW394.82 g/mol
LogP4.78
Rot. Bonds3

About tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 86335159) has the molecular formula C17H22ClF3N2O3 and a molecular weight of 394.82 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID86335159
Molecular FormulaC17H22ClF3N2O3
Molecular Weight394.82 g/mol
Exact Mass394.13
IUPAC Nametert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](COc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C17H22ClF3N2O3/c1-16(2,3)26-15(24)23-6-4-5-11(9-23)10-25-14-13(18)7-12(8-22-14)17(19,20)21/h7-8,11H,4-6,9-10H2,1-3H3/t11-/m0/s1
InChIKeyYEATWQKDKDGKMM-NSHDSACASA-N
XLogP4.78
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
CID 97167291
tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 97173311
tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86317858
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 95731970
tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86334008
tert-butyl (3S)-3-[(5-amino-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 127264139
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl 3-[(5-bromopyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 167713477
tert-butyl (3R)-3-[(4-chloro-5-methylpyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97176747

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 86335159) is tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](COc2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is YEATWQKDKDGKMM-NSHDSACASA-N. The full InChI is InChI=1S/C17H22ClF3N2O3/c1-16(2,3)26-15(24)23-6-4-5-11(9-23)10-25-14-13(18)7-12(8-22-14)17(19,20)21/h7-8,11H,4-6,9-10H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 394.82 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 86335159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).