tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate

C19H27N3O3 — CID 71631560

IUPACtert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CCCOc1cc(C#N)ccn1
InChIInChI=1S/C19H27N3O3/c1-19(2,3)25-18(23)22-11-5-4-7-16(22)8-6-12-24-17-13-15(14-20)9-10-21-17/h9-10,13,16H,4-8,11-12H2,1-3H3
InChIKeyNNNQRTBGGQPCGG-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.90
Rot. Bonds5

About tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate

tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate (PubChem CID 71631560) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
PubChem CID71631560
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nametert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CCCOc1cc(C#N)ccn1
InChIInChI=1S/C19H27N3O3/c1-19(2,3)25-18(23)22-11-5-4-7-16(22)8-6-12-24-17-13-15(14-20)9-10-21-17/h9-10,13,16H,4-8,11-12H2,1-3H3
InChIKeyNNNQRTBGGQPCGG-UHFFFAOYSA-N
XLogP3.90
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86329754
tert-butyl (3R)-3-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 97172024
tert-butyl (2S)-2-(3-pyrazin-2-yloxypropyl)piperidine-1-carboxylate
CID 97173227
tert-butyl (2S)-2-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031753
tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 97168445
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
tert-butyl (2R)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97176826
tert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97176825
tert-butyl (2R)-2-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173017
tert-butyl (2R)-2-[3-(1,3-thiazol-2-yloxy)propyl]piperidine-1-carboxylate
CID 97173228
tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate
CID 114239633
tert-butyl 2-[3-(2-oxo-2-pyridin-2-ylethoxy)propyl]piperidine-1-carboxylate
CID 71631587

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate (CID 71631560) is tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CCCOc1cc(C#N)ccn1.
What is the InChIKey of tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate?
The InChIKey is NNNQRTBGGQPCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-19(2,3)25-18(23)22-11-5-4-7-16(22)8-6-12-24-17-13-15(14-20)9-10-21-17/h9-10,13,16H,4-8,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate?
tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 71631560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).