propyl 1-hexanoylpyrrolidine-2-carboxylate

C14H25NO3 — CID 91695497

IUPACpropyl 1-hexanoylpyrrolidine-2-carboxylate
SMILESCCCCCC(=O)N1CCCC1C(=O)OCCC
InChIInChI=1S/C14H25NO3/c1-3-5-6-9-13(16)15-10-7-8-12(15)14(17)18-11-4-2/h12H,3-11H2,1-2H3
InChIKeyXMHMCAJYOKGKGR-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.51
Rot. Bonds7

About propyl 1-hexanoylpyrrolidine-2-carboxylate

propyl 1-hexanoylpyrrolidine-2-carboxylate (PubChem CID 91695497) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is propyl 1-hexanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropyl 1-hexanoylpyrrolidine-2-carboxylate
PubChem CID91695497
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Namepropyl 1-hexanoylpyrrolidine-2-carboxylate
SMILESCCCCCC(=O)N1CCCC1C(=O)OCCC
InChIInChI=1S/C14H25NO3/c1-3-5-6-9-13(16)15-10-7-8-12(15)14(17)18-11-4-2/h12H,3-11H2,1-2H3
InChIKeyXMHMCAJYOKGKGR-UHFFFAOYSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.51
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-hexanoylpyrrolidine-2-carboxylate?
The IUPAC name of propyl 1-hexanoylpyrrolidine-2-carboxylate (CID 91695497) is propyl 1-hexanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for propyl 1-hexanoylpyrrolidine-2-carboxylate?
The canonical SMILES for propyl 1-hexanoylpyrrolidine-2-carboxylate is CCCCCC(=O)N1CCCC1C(=O)OCCC.
What is the InChIKey of propyl 1-hexanoylpyrrolidine-2-carboxylate?
The InChIKey is XMHMCAJYOKGKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-3-5-6-9-13(16)15-10-7-8-12(15)14(17)18-11-4-2/h12H,3-11H2,1-2H3.
What are the key properties of propyl 1-hexanoylpyrrolidine-2-carboxylate?
propyl 1-hexanoylpyrrolidine-2-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-hexanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 91695497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).