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

C42H76N2O3 — CID 123967808

IUPAC2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone
SMILESCCCCCC=CCC=CCCCCCCCCOC1CN(C(=O)CN)C[C@H]1OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C42H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-40-38-44(42(45)37-43)39-41(40)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40-41H,3-10,15-16,21-39,43H2,1-2H3/t40-,41?/m1/s1
InChIKeyICZJRYMRTIYDEL-AXHXVYJZSA-N
MW657.08 g/mol
LogP11.18
Rot. Bonds33

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

2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone (PubChem CID 123967808) has the molecular formula C42H76N2O3 and a molecular weight of 657.08 g/mol. Its IUPAC name is 2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone
PubChem CID123967808
Molecular FormulaC42H76N2O3
Molecular Weight657.08 g/mol
Exact Mass656.59
IUPAC Name2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone
SMILESCCCCCC=CCC=CCCCCCCCCOC1CN(C(=O)CN)C[C@H]1OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C42H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-40-38-44(42(45)37-43)39-41(40)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40-41H,3-10,15-16,21-39,43H2,1-2H3/t40-,41?/m1/s1
InChIKeyICZJRYMRTIYDEL-AXHXVYJZSA-N
XLogP11.18
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.08
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one
CID 123578353
1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 123672432
(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
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(octadec-9-enoxy)pyrrolidine
CID 123409882
(3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine
CID 71293134
1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123370037
1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol
CID 123212503
(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
CID 46220312
1-ethyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123669909

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone (CID 123967808) is 2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone is CCCCCC=CCC=CCCCCCCCCOC1CN(C(=O)CN)C[C@H]1OCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone?
The InChIKey is ICZJRYMRTIYDEL-AXHXVYJZSA-N. The full InChI is InChI=1S/C42H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-40-38-44(42(45)37-43)39-41(40)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40-41H,3-10,15-16,21-39,43H2,1-2H3/t40-,41?/m1/s1.
What are the key properties of 2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone?
2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone has a molecular weight of 657.08 g/mol, XLogP of 11.18, 33 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 123967808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).