ethyl 1-(octylcarbamoyl)piperidine-4-carboxylate

C17H32N2O3 — CID 18173559

IUPACethyl 1-(octylcarbamoyl)piperidine-4-carboxylate
SMILESCCCCCCCCNC(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C17H32N2O3/c1-3-5-6-7-8-9-12-18-17(21)19-13-10-15(11-14-19)16(20)22-4-2/h15H,3-14H2,1-2H3,(H,18,21)
InChIKeyIXONJBRNBFVWSG-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.33
Rot. Bonds9

About ethyl 1-(octylcarbamoyl)piperidine-4-carboxylate

ethyl 1-(octylcarbamoyl)piperidine-4-carboxylate (PubChem CID 18173559) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is ethyl 1-(octylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(octylcarbamoyl)piperidine-4-carboxylate
PubChem CID18173559
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nameethyl 1-(octylcarbamoyl)piperidine-4-carboxylate
SMILESCCCCCCCCNC(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C17H32N2O3/c1-3-5-6-7-8-9-12-18-17(21)19-13-10-15(11-14-19)16(20)22-4-2/h15H,3-14H2,1-2H3,(H,18,21)
InChIKeyIXONJBRNBFVWSG-UHFFFAOYSA-N
XLogP3.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
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 ethyl 1-(octylcarbamoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(octylcarbamoyl)piperidine-4-carboxylate (CID 18173559) is ethyl 1-(octylcarbamoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(octylcarbamoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(octylcarbamoyl)piperidine-4-carboxylate is CCCCCCCCNC(=O)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-(octylcarbamoyl)piperidine-4-carboxylate?
The InChIKey is IXONJBRNBFVWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-3-5-6-7-8-9-12-18-17(21)19-13-10-15(11-14-19)16(20)22-4-2/h15H,3-14H2,1-2H3,(H,18,21).
What are the key properties of ethyl 1-(octylcarbamoyl)piperidine-4-carboxylate?
ethyl 1-(octylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(octylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 18173559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).