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

C19H34N2O3 — CID 7336252

IUPAC[(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H](CN1CCCCCC1)CN1CCCC1=O
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/t17-/m0/s1
InChIKeyUODGGJZLMTYHDJ-KRWDZBQOSA-N
MW338.49 g/mol
LogP2.98
Rot. Bonds9

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

[(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate (PubChem CID 7336252) has the molecular formula C19H34N2O3 and a molecular weight of 338.49 g/mol. Its IUPAC name is [(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate.

Molecular Properties

Compound Name[(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate
PubChem CID7336252
Molecular FormulaC19H34N2O3
Molecular Weight338.49 g/mol
Exact Mass338.26
IUPAC Name[(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H](CN1CCCCCC1)CN1CCCC1=O
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/t17-/m0/s1
InChIKeyUODGGJZLMTYHDJ-KRWDZBQOSA-N
XLogP2.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate
CID 7336251
[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide
CID 44655880
[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
[1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 121392264
[1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 3665576
(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 [(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate?
The IUPAC name of [(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate (CID 7336252) is [(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate.
What is the SMILES notation for [(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate?
The canonical SMILES for [(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate is CCCCCC(=O)O[C@@H](CN1CCCCCC1)CN1CCCC1=O.
What is the InChIKey of [(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate?
The InChIKey is UODGGJZLMTYHDJ-KRWDZBQOSA-N. 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/t17-/m0/s1.
What are the key properties of [(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate?
[(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate has a molecular weight of 338.49 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate is sourced from PubChem (CID 7336252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).