ethyl 1-octanoylpyrrolidine-2-carboxylate

C15H27NO3 — CID 55006107

IUPACethyl 1-octanoylpyrrolidine-2-carboxylate
SMILESCCCCCCCC(=O)N1CCCC1C(=O)OCC
InChIInChI=1S/C15H27NO3/c1-3-5-6-7-8-11-14(17)16-12-9-10-13(16)15(18)19-4-2/h13H,3-12H2,1-2H3
InChIKeyVTQRYTQHWQDLBF-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.90
Rot. Bonds8

About ethyl 1-octanoylpyrrolidine-2-carboxylate

ethyl 1-octanoylpyrrolidine-2-carboxylate (PubChem CID 55006107) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is ethyl 1-octanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-octanoylpyrrolidine-2-carboxylate
PubChem CID55006107
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameethyl 1-octanoylpyrrolidine-2-carboxylate
SMILESCCCCCCCC(=O)N1CCCC1C(=O)OCC
InChIInChI=1S/C15H27NO3/c1-3-5-6-7-8-11-14(17)16-12-9-10-13(16)15(18)19-4-2/h13H,3-12H2,1-2H3
InChIKeyVTQRYTQHWQDLBF-UHFFFAOYSA-N
XLogP2.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.90
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 ethyl 1-octanoylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-octanoylpyrrolidine-2-carboxylate (CID 55006107) is ethyl 1-octanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-octanoylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-octanoylpyrrolidine-2-carboxylate is CCCCCCCC(=O)N1CCCC1C(=O)OCC.
What is the InChIKey of ethyl 1-octanoylpyrrolidine-2-carboxylate?
The InChIKey is VTQRYTQHWQDLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-3-5-6-7-8-11-14(17)16-12-9-10-13(16)15(18)19-4-2/h13H,3-12H2,1-2H3.
What are the key properties of ethyl 1-octanoylpyrrolidine-2-carboxylate?
ethyl 1-octanoylpyrrolidine-2-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-octanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55006107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).