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

C16H21N3O3 — CID 71630577

IUPACtert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Oc2ncccc2C#N)C1
InChIInChI=1S/C16H21N3O3/c1-16(2,3)22-15(20)19-9-5-7-13(11-19)21-14-12(10-17)6-4-8-18-14/h4,6,8,13H,5,7,9,11H2,1-3H3/t13-/m0/s1
InChIKeyJEMXUUPRERKKJV-ZDUSSCGKSA-N
MW303.36 g/mol
LogP2.73
Rot. Bonds2

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

tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate (PubChem CID 71630577) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate
PubChem CID71630577
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nametert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Oc2ncccc2C#N)C1
InChIInChI=1S/C16H21N3O3/c1-16(2,3)22-15(20)19-9-5-7-13(11-19)21-14-12(10-17)6-4-8-18-14/h4,6,8,13H,5,7,9,11H2,1-3H3/t13-/m0/s1
InChIKeyJEMXUUPRERKKJV-ZDUSSCGKSA-N
XLogP2.73
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(3-hydroxy-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71630690
tert-butyl (3S)-3-(3-methylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 71634822
tert-butyl (3R)-3-pyridin-2-yloxypiperidine-1-carboxylate
CID 71630688
tert-butyl 3-isoquinolin-1-yloxypiperidine-1-carboxylate
CID 118114502
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
tert-butyl (3R)-3-(3-methoxyquinoxalin-2-yl)oxypiperidine-1-carboxylate
CID 71648506
tert-butyl (3S)-3-(7-cyano-2-phenylthieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylate
CID 86635638
ethyl 3-[(3-cyano-2-pyridinyl)oxy]azetidine-1-carboxylate
CID 122249189
2-[1-(4-tert-butylbenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249089
tert-butyl 3-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)piperidine-1-carboxylate
CID 122257425
tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173574

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate (CID 71630577) is tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Oc2ncccc2C#N)C1.
What is the InChIKey of tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate?
The InChIKey is JEMXUUPRERKKJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(2,3)22-15(20)19-9-5-7-13(11-19)21-14-12(10-17)6-4-8-18-14/h4,6,8,13H,5,7,9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate is sourced from PubChem (CID 71630577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).