tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate

C17H21N3O2 — CID 163385544

IUPACtert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2ccc(C#N)cn2)CC1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-8-6-13(7-9-20)10-15-5-4-14(11-18)12-19-15/h4-5,10,12H,6-9H2,1-3H3
InChIKeyYJQXVYUPDRCJGZ-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.37
Rot. Bonds1

About tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate

tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate (PubChem CID 163385544) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate
PubChem CID163385544
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nametert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2ccc(C#N)cn2)CC1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-8-6-13(7-9-20)10-15-5-4-14(11-18)12-19-15/h4-5,10,12H,6-9H2,1-3H3
InChIKeyYJQXVYUPDRCJGZ-UHFFFAOYSA-N
XLogP3.37
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate (CID 163385544) is tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=Cc2ccc(C#N)cn2)CC1.
What is the InChIKey of tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate?
The InChIKey is YJQXVYUPDRCJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-8-6-13(7-9-20)10-15-5-4-14(11-18)12-19-15/h4-5,10,12H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate?
tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 163385544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).