propyl 1-octanoylpiperidine-4-carboxylate

C17H31NO3 — CID 91725727

IUPACpropyl 1-octanoylpiperidine-4-carboxylate
SMILESCCCCCCCC(=O)N1CCC(C(=O)OCCC)CC1
InChIInChI=1S/C17H31NO3/c1-3-5-6-7-8-9-16(19)18-12-10-15(11-13-18)17(20)21-14-4-2/h15H,3-14H2,1-2H3
InChIKeyIVAHFKNSBAMNKV-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.54
Rot. Bonds9

About propyl 1-octanoylpiperidine-4-carboxylate

propyl 1-octanoylpiperidine-4-carboxylate (PubChem CID 91725727) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is propyl 1-octanoylpiperidine-4-carboxylate.

Molecular Properties

Compound Namepropyl 1-octanoylpiperidine-4-carboxylate
PubChem CID91725727
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Namepropyl 1-octanoylpiperidine-4-carboxylate
SMILESCCCCCCCC(=O)N1CCC(C(=O)OCCC)CC1
InChIInChI=1S/C17H31NO3/c1-3-5-6-7-8-9-16(19)18-12-10-15(11-13-18)17(20)21-14-4-2/h15H,3-14H2,1-2H3
InChIKeyIVAHFKNSBAMNKV-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 propyl 1-octanoylpiperidine-4-carboxylate?
The IUPAC name of propyl 1-octanoylpiperidine-4-carboxylate (CID 91725727) is propyl 1-octanoylpiperidine-4-carboxylate.
What is the SMILES notation for propyl 1-octanoylpiperidine-4-carboxylate?
The canonical SMILES for propyl 1-octanoylpiperidine-4-carboxylate is CCCCCCCC(=O)N1CCC(C(=O)OCCC)CC1.
What is the InChIKey of propyl 1-octanoylpiperidine-4-carboxylate?
The InChIKey is IVAHFKNSBAMNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-3-5-6-7-8-9-16(19)18-12-10-15(11-13-18)17(20)21-14-4-2/h15H,3-14H2,1-2H3.
What are the key properties of propyl 1-octanoylpiperidine-4-carboxylate?
propyl 1-octanoylpiperidine-4-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-octanoylpiperidine-4-carboxylate is sourced from PubChem (CID 91725727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).