octyl 1-hexanoylpyrrolidine-2-carboxylate

C19H35NO3 — CID 91695490

IUPACoctyl 1-hexanoylpyrrolidine-2-carboxylate
SMILESCCCCCCCCOC(=O)C1CCCN1C(=O)CCCCC
InChIInChI=1S/C19H35NO3/c1-3-5-7-8-9-11-16-23-19(22)17-13-12-15-20(17)18(21)14-10-6-4-2/h17H,3-16H2,1-2H3
InChIKeyRUDQXFDQDPKEOU-UHFFFAOYSA-N
MW325.49 g/mol
LogP4.46
Rot. Bonds12

About octyl 1-hexanoylpyrrolidine-2-carboxylate

octyl 1-hexanoylpyrrolidine-2-carboxylate (PubChem CID 91695490) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is octyl 1-hexanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameoctyl 1-hexanoylpyrrolidine-2-carboxylate
PubChem CID91695490
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Nameoctyl 1-hexanoylpyrrolidine-2-carboxylate
SMILESCCCCCCCCOC(=O)C1CCCN1C(=O)CCCCC
InChIInChI=1S/C19H35NO3/c1-3-5-7-8-9-11-16-23-19(22)17-13-12-15-20(17)18(21)14-10-6-4-2/h17H,3-16H2,1-2H3
InChIKeyRUDQXFDQDPKEOU-UHFFFAOYSA-N
XLogP4.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.46
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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Related Compounds

Sodium Palmitoyl Proline
CID 45789919
Dipalmitoyl hydroxyproline
CID 170556
Cetyl PCA
CID 18654323
(S)-Ethyl 1-acetylpyrrolidine-2-carboxylate
CID 969011
1-Acetyl-4-acetoxyproline, cetyl ester
CID 101603178
Tetradecyl 5-oxo-L-prolinate
CID 22840767
Pyroglutamyl behenate
CID 56842420
Octadecyl 5-oxo-L-prolinate
CID 107611
Undecyl-6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
CID 50899262
Octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate
CID 52942613
Decyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate
CID 52942907
Octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
CID 52946088

Frequently Asked Questions

What is the IUPAC name of octyl 1-hexanoylpyrrolidine-2-carboxylate?
The IUPAC name of octyl 1-hexanoylpyrrolidine-2-carboxylate (CID 91695490) is octyl 1-hexanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for octyl 1-hexanoylpyrrolidine-2-carboxylate?
The canonical SMILES for octyl 1-hexanoylpyrrolidine-2-carboxylate is CCCCCCCCOC(=O)C1CCCN1C(=O)CCCCC.
What is the InChIKey of octyl 1-hexanoylpyrrolidine-2-carboxylate?
The InChIKey is RUDQXFDQDPKEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO3/c1-3-5-7-8-9-11-16-23-19(22)17-13-12-15-20(17)18(21)14-10-6-4-2/h17H,3-16H2,1-2H3.
What are the key properties of octyl 1-hexanoylpyrrolidine-2-carboxylate?
octyl 1-hexanoylpyrrolidine-2-carboxylate has a molecular weight of 325.49 g/mol, XLogP of 4.46, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-hexanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 91695490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).