decyl 1-hexanoylpyrrolidine-2-carboxylate

C21H39NO3 — CID 91695491

IUPACdecyl 1-hexanoylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCN1C(=O)CCCCC
InChIInChI=1S/C21H39NO3/c1-3-5-7-8-9-10-11-13-18-25-21(24)19-15-14-17-22(19)20(23)16-12-6-4-2/h19H,3-18H2,1-2H3
InChIKeyYUOMETVJXBRNLM-UHFFFAOYSA-N
MW353.55 g/mol
LogP5.24
Rot. Bonds14

About decyl 1-hexanoylpyrrolidine-2-carboxylate

decyl 1-hexanoylpyrrolidine-2-carboxylate (PubChem CID 91695491) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is decyl 1-hexanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedecyl 1-hexanoylpyrrolidine-2-carboxylate
PubChem CID91695491
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Namedecyl 1-hexanoylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCN1C(=O)CCCCC
InChIInChI=1S/C21H39NO3/c1-3-5-7-8-9-10-11-13-18-25-21(24)19-15-14-17-22(19)20(23)16-12-6-4-2/h19H,3-18H2,1-2H3
InChIKeyYUOMETVJXBRNLM-UHFFFAOYSA-N
XLogP5.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.24
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 decyl 1-hexanoylpyrrolidine-2-carboxylate?
The IUPAC name of decyl 1-hexanoylpyrrolidine-2-carboxylate (CID 91695491) is decyl 1-hexanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for decyl 1-hexanoylpyrrolidine-2-carboxylate?
The canonical SMILES for decyl 1-hexanoylpyrrolidine-2-carboxylate is CCCCCCCCCCOC(=O)C1CCCN1C(=O)CCCCC.
What is the InChIKey of decyl 1-hexanoylpyrrolidine-2-carboxylate?
The InChIKey is YUOMETVJXBRNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3/c1-3-5-7-8-9-10-11-13-18-25-21(24)19-15-14-17-22(19)20(23)16-12-6-4-2/h19H,3-18H2,1-2H3.
What are the key properties of decyl 1-hexanoylpyrrolidine-2-carboxylate?
decyl 1-hexanoylpyrrolidine-2-carboxylate has a molecular weight of 353.55 g/mol, XLogP of 5.24, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 1-hexanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 91695491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).