[(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate

C19H35N2O3+ — CID 7336251

IUPAC[(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate
SMILESCCCCCC(=O)O[C@H](CN1CCCC1=O)C[NH+]1CCCCCC1
InChIInChI=1S/C19H34N2O3/c1-2-3-6-11-19(23)24-17(16-21-14-9-10-18(21)22)15-20-12-7-4-5-8-13-20/h17H,2-16H2,1H3/p+1/t17-/m0/s1
InChIKeyUODGGJZLMTYHDJ-KRWDZBQOSA-O
MW339.50 g/mol
LogP1.56
Rot. Bonds9

About [(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate

[(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate (PubChem CID 7336251) has the molecular formula C19H35N2O3+ and a molecular weight of 339.50 g/mol. Its IUPAC name is [(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate.

Molecular Properties

Compound Name[(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate
PubChem CID7336251
Molecular FormulaC19H35N2O3+
Molecular Weight339.50 g/mol
Exact Mass339.26
IUPAC Name[(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate
SMILESCCCCCC(=O)O[C@H](CN1CCCC1=O)C[NH+]1CCCCCC1
InChIInChI=1S/C19H34N2O3/c1-2-3-6-11-19(23)24-17(16-21-14-9-10-18(21)22)15-20-12-7-4-5-8-13-20/h17H,2-16H2,1H3/p+1/t17-/m0/s1
InChIKeyUODGGJZLMTYHDJ-KRWDZBQOSA-O
XLogP1.56
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate with MolForge

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Related Compounds

[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide
CID 44655880
[1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 3665576
[(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate
CID 7336252
[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] dodecanoate
CID 3680104
[(2R)-1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] octanoate
CID 92535482
[1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 121392264
[1-(1-methylpiperidin-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] decanoate
CID 121392132
[1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate
CID 145097715
[1-(1-methylpiperidin-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 4252415
(2-oxopyrrolidin-1-yl)methyl octadecanoate
CID 175360179
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate?
The IUPAC name of [(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate (CID 7336251) is [(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate.
What is the SMILES notation for [(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate?
The canonical SMILES for [(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate is CCCCCC(=O)O[C@H](CN1CCCC1=O)C[NH+]1CCCCCC1.
What is the InChIKey of [(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate?
The InChIKey is UODGGJZLMTYHDJ-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H34N2O3/c1-2-3-6-11-19(23)24-17(16-21-14-9-10-18(21)22)15-20-12-7-4-5-8-13-20/h17H,2-16H2,1H3/p+1/t17-/m0/s1.
What are the key properties of [(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate?
[(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate has a molecular weight of 339.50 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate is sourced from PubChem (CID 7336251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).