3-(4-cyanophenoxy)propyl piperidine-1-carboxylate

C16H20N2O3 — CID 172799104

IUPAC3-(4-cyanophenoxy)propyl piperidine-1-carboxylate
SMILESN#Cc1ccc(OCCCOC(=O)N2CCCCC2)cc1
InChIInChI=1S/C16H20N2O3/c17-13-14-5-7-15(8-6-14)20-11-4-12-21-16(19)18-9-2-1-3-10-18/h5-8H,1-4,9-12H2
InChIKeyQPOAQBMILJPAHD-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.95
Rot. Bonds5

About 3-(4-cyanophenoxy)propyl piperidine-1-carboxylate

3-(4-cyanophenoxy)propyl piperidine-1-carboxylate (PubChem CID 172799104) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(4-cyanophenoxy)propyl piperidine-1-carboxylate.

Molecular Properties

Compound Name3-(4-cyanophenoxy)propyl piperidine-1-carboxylate
PubChem CID172799104
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-(4-cyanophenoxy)propyl piperidine-1-carboxylate
SMILESN#Cc1ccc(OCCCOC(=O)N2CCCCC2)cc1
InChIInChI=1S/C16H20N2O3/c17-13-14-5-7-15(8-6-14)20-11-4-12-21-16(19)18-9-2-1-3-10-18/h5-8H,1-4,9-12H2
InChIKeyQPOAQBMILJPAHD-UHFFFAOYSA-N
XLogP2.95
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.95
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 3-(4-cyanophenoxy)propyl piperidine-1-carboxylate?
The IUPAC name of 3-(4-cyanophenoxy)propyl piperidine-1-carboxylate (CID 172799104) is 3-(4-cyanophenoxy)propyl piperidine-1-carboxylate.
What is the SMILES notation for 3-(4-cyanophenoxy)propyl piperidine-1-carboxylate?
The canonical SMILES for 3-(4-cyanophenoxy)propyl piperidine-1-carboxylate is N#Cc1ccc(OCCCOC(=O)N2CCCCC2)cc1.
What is the InChIKey of 3-(4-cyanophenoxy)propyl piperidine-1-carboxylate?
The InChIKey is QPOAQBMILJPAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-13-14-5-7-15(8-6-14)20-11-4-12-21-16(19)18-9-2-1-3-10-18/h5-8H,1-4,9-12H2.
What are the key properties of 3-(4-cyanophenoxy)propyl piperidine-1-carboxylate?
3-(4-cyanophenoxy)propyl piperidine-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenoxy)propyl piperidine-1-carboxylate is sourced from PubChem (CID 172799104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).