butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate

C16H21N3O2 — CID 23194322

IUPACbutyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C#N)(c2ccccn2)CC1
InChIInChI=1S/C16H21N3O2/c1-2-3-12-21-15(20)19-10-7-16(13-17,8-11-19)14-6-4-5-9-18-14/h4-6,9H,2-3,7-8,10-12H2,1H3
InChIKeyPPOIPVAUBOEMBW-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.88
Rot. Bonds4

About butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate

butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate (PubChem CID 23194322) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
PubChem CID23194322
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namebutyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C#N)(c2ccccn2)CC1
InChIInChI=1S/C16H21N3O2/c1-2-3-12-21-15(20)19-10-7-16(13-17,8-11-19)14-6-4-5-9-18-14/h4-6,9H,2-3,7-8,10-12H2,1H3
InChIKeyPPOIPVAUBOEMBW-UHFFFAOYSA-N
XLogP2.88
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate?
The IUPAC name of butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate (CID 23194322) is butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate?
The canonical SMILES for butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate is CCCCOC(=O)N1CCC(C#N)(c2ccccn2)CC1.
What is the InChIKey of butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate?
The InChIKey is PPOIPVAUBOEMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-3-12-21-15(20)19-10-7-16(13-17,8-11-19)14-6-4-5-9-18-14/h4-6,9H,2-3,7-8,10-12H2,1H3.
What are the key properties of butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate?
butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 23194322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).