[1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate

C26H50N2O3 — CID 121392264

IUPAC[1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CN(C)CCCCCC)CN1CCCC1=O
InChIInChI=1S/C26H50N2O3/c1-4-6-8-10-11-12-13-14-15-19-26(30)31-24(23-28-21-17-18-25(28)29)22-27(3)20-16-9-7-5-2/h24H,4-23H2,1-3H3
InChIKeyZOFAKCNPACAVCT-UHFFFAOYSA-N
MW438.70 g/mol
LogP5.95
Rot. Bonds20

About [1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate

[1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate (PubChem CID 121392264) has the molecular formula C26H50N2O3 and a molecular weight of 438.70 g/mol. Its IUPAC name is [1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate.

Molecular Properties

Compound Name[1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
PubChem CID121392264
Molecular FormulaC26H50N2O3
Molecular Weight438.70 g/mol
Exact Mass438.38
IUPAC Name[1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CN(C)CCCCCC)CN1CCCC1=O
InChIInChI=1S/C26H50N2O3/c1-4-6-8-10-11-12-13-14-15-19-26(30)31-24(23-28-21-17-18-25(28)29)22-27(3)20-16-9-7-5-2/h24H,4-23H2,1-3H3
InChIKeyZOFAKCNPACAVCT-UHFFFAOYSA-N
XLogP5.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
[(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate
CID 7336252
[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] decanoate
CID 121392132
[1-(1-methylpiperidin-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 4252415
[(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-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 3665576
(2-oxopyrrolidin-1-yl)methyl octadecanoate
CID 175360179
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
[3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate
CID 87500824

Frequently Asked Questions

What is the IUPAC name of [1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate?
The IUPAC name of [1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate (CID 121392264) is [1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate.
What is the SMILES notation for [1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate?
The canonical SMILES for [1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)OC(CN(C)CCCCCC)CN1CCCC1=O.
What is the InChIKey of [1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate?
The InChIKey is ZOFAKCNPACAVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N2O3/c1-4-6-8-10-11-12-13-14-15-19-26(30)31-24(23-28-21-17-18-25(28)29)22-27(3)20-16-9-7-5-2/h24H,4-23H2,1-3H3.
What are the key properties of [1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate?
[1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate has a molecular weight of 438.70 g/mol, XLogP of 5.95, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate is sourced from PubChem (CID 121392264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).