tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate

C17H23N3O3 — CID 97173574

IUPACtert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1COc1ncccc1C#N
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(21)20-10-5-4-8-14(20)12-22-15-13(11-18)7-6-9-19-15/h6-7,9,14H,4-5,8,10,12H2,1-3H3/t14-/m0/s1
InChIKeyXUBBVWOGRXUEIA-AWEZNQCLSA-N
MW317.39 g/mol
LogP3.12
Rot. Bonds3

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

tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate (PubChem CID 97173574) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
PubChem CID97173574
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nametert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1COc1ncccc1C#N
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(21)20-10-5-4-8-14(20)12-22-15-13(11-18)7-6-9-19-15/h6-7,9,14H,4-5,8,10,12H2,1-3H3/t14-/m0/s1
InChIKeyXUBBVWOGRXUEIA-AWEZNQCLSA-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-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848237
tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97172699
tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167453
tert-butyl (2S)-2-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168351
tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86329754
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756
tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate
CID 86714286
tert-butyl (2R)-2-[(2-carbamoyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66961823
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71630577
tert-butyl (2S)-2-[[(1S)-1-pyridin-2-ylethoxy]methyl]piperidine-1-carboxylate
CID 97175851
tert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848784

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate (CID 97173574) is tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1COc1ncccc1C#N.
What is the InChIKey of tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is XUBBVWOGRXUEIA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,3)23-16(21)20-10-5-4-8-14(20)12-22-15-13(11-18)7-6-9-19-15/h6-7,9,14H,4-5,8,10,12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(3-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 (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).