1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone

C44H80N2O3 — CID 123672432

IUPAC1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone
SMILESCCCCCC=CCC=CCCCCCCCCOC1CN(C(=O)CN(C)C)C[C@H]1OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C44H80N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48-42-39-46(44(47)41-45(3)4)40-43(42)49-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-43H,5-12,17-18,23-41H2,1-4H3/t42-,43?/m1/s1
InChIKeyFPGPFSINKCUBSO-YXOISFJGSA-N
MW685.13 g/mol
LogP11.79
Rot. Bonds34

About 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone

1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 123672432) has the molecular formula C44H80N2O3 and a molecular weight of 685.13 g/mol. Its IUPAC name is 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID123672432
Molecular FormulaC44H80N2O3
Molecular Weight685.13 g/mol
Exact Mass684.62
IUPAC Name1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone
SMILESCCCCCC=CCC=CCCCCCCCCOC1CN(C(=O)CN(C)C)C[C@H]1OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C44H80N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48-42-39-46(44(47)41-45(3)4)40-43(42)49-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-43H,5-12,17-18,23-41H2,1-4H3/t42-,43?/m1/s1
InChIKeyFPGPFSINKCUBSO-YXOISFJGSA-N
XLogP11.79
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.13
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone
CID 123967808
3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one
CID 123578353
[(3R)-1-[2-(dimethylamino)acetyl]-4-hydroperoxypyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88888746
3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide
CID 86682230
(3R)-1-methyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123974764
1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123371949
1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine
CID 67517949
(3R)-1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123409882
1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123370037
(3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine
CID 71293134
1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol
CID 123212503
1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine
CID 46220419

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone (CID 123672432) is 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone is CCCCCC=CCC=CCCCCCCCCOC1CN(C(=O)CN(C)C)C[C@H]1OCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is FPGPFSINKCUBSO-YXOISFJGSA-N. The full InChI is InChI=1S/C44H80N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48-42-39-46(44(47)41-45(3)4)40-43(42)49-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-43H,5-12,17-18,23-41H2,1-4H3/t42-,43?/m1/s1.
What are the key properties of 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 685.13 g/mol, XLogP of 11.79, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 123672432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).