tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate

C17H25ClN2O3 — CID 173382245

IUPACtert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](COc2cc(Cl)ccn2)C1
InChIInChI=1S/C17H25ClN2O3/c1-12-6-8-20(16(21)23-17(2,3)4)14(9-12)11-22-15-10-13(18)5-7-19-15/h5,7,10,12,14H,6,8-9,11H2,1-4H3/t12-,14+/m1/s1
InChIKeyPEICWRPWJUTETC-OCCSQVGLSA-N
MW340.85 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate

tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate (PubChem CID 173382245) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate
PubChem CID173382245
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Nametert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](COc2cc(Cl)ccn2)C1
InChIInChI=1S/C17H25ClN2O3/c1-12-6-8-20(16(21)23-17(2,3)4)14(9-12)11-22-15-10-13(18)5-7-19-15/h5,7,10,12,14H,6,8-9,11H2,1-4H3/t12-,14+/m1/s1
InChIKeyPEICWRPWJUTETC-OCCSQVGLSA-N
XLogP4.15
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756
tert-butyl (2S)-2-(pyrazin-2-yloxymethyl)azetidine-1-carboxylate
CID 18391695
tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86329754
tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97173580
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl 2-[2-amino-2-(4-chloro-2-pyridinyl)ethyl]piperidine-1-carboxylate
CID 175947511
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513
2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 54220085
tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)oxymethyl]piperidine-1-carboxylate
CID 95731974
tert-butyl (2R)-2-[(4-chloropyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173569
tert-butyl (2S)-2-[(4-chloropyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173570
tert-butyl (2S)-2-[(5-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172833

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate (CID 173382245) is tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate is C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](COc2cc(Cl)ccn2)C1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is PEICWRPWJUTETC-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-12-6-8-20(16(21)23-17(2,3)4)14(9-12)11-22-15-10-13(18)5-7-19-15/h5,7,10,12,14H,6,8-9,11H2,1-4H3/t12-,14+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 340.85 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 173382245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).