tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate

C17H23N3O3 — CID 86329754

IUPACtert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1COc1cc(C#N)ccn1
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(21)20-9-5-4-6-14(20)12-22-15-10-13(11-18)7-8-19-15/h7-8,10,14H,4-6,9,12H2,1-3H3/t14-/m1/s1
InChIKeyHUTUGZFDQXARRX-CQSZACIVSA-N
MW317.39 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate (PubChem CID 86329754) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
PubChem CID86329754
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nametert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1COc1cc(C#N)ccn1
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(21)20-9-5-4-6-14(20)12-22-15-10-13(11-18)7-8-19-15/h7-8,10,14H,4-6,9,12H2,1-3H3/t14-/m1/s1
InChIKeyHUTUGZFDQXARRX-CQSZACIVSA-N
XLogP3.12
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 71631560
tert-butyl (2S)-2-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031753
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756
tert-butyl (2R)-2-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173017
tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97173580
tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173574
tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)oxymethyl]piperidine-1-carboxylate
CID 95731974
tert-butyl 2-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 71631757
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 (2R)-2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 86329095
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173566

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate (CID 86329754) is tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1COc1cc(C#N)ccn1.
What is the InChIKey of tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is HUTUGZFDQXARRX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,3)23-16(21)20-9-5-4-6-14(20)12-22-15-10-13(11-18)7-8-19-15/h7-8,10,14H,4-6,9,12H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 86329754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).