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

C43H78N2O3 — CID 123578353

IUPAC3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one
SMILESCCCCCC=CCC=CCCCCCCCCOC1CN(C(=O)CCN)C[C@H]1OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C43H78N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47-41-39-45(43(46)35-36-44)40-42(41)48-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-42H,3-10,15-16,21-40,44H2,1-2H3/t41-,42?/m1/s1
InChIKeyYSGHGHNPQLMZLB-HRCVVWNVSA-N
MW671.11 g/mol
LogP11.57
Rot. Bonds34

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

3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one (PubChem CID 123578353) has the molecular formula C43H78N2O3 and a molecular weight of 671.11 g/mol. Its IUPAC name is 3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one
PubChem CID123578353
Molecular FormulaC43H78N2O3
Molecular Weight671.11 g/mol
Exact Mass670.60
IUPAC Name3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one
SMILESCCCCCC=CCC=CCCCCCCCCOC1CN(C(=O)CCN)C[C@H]1OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C43H78N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47-41-39-45(43(46)35-36-44)40-42(41)48-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-42H,3-10,15-16,21-40,44H2,1-2H3/t41-,42?/m1/s1
InChIKeyYSGHGHNPQLMZLB-HRCVVWNVSA-N
XLogP11.57
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.11
LogP ≤ 511.57
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 3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone
CID 123967808
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
3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide
CID 86682230
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
(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
3-amino-1-[(3S,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one
CID 129496848
3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one
CID 129496844

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one (CID 123578353) is 3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one is CCCCCC=CCC=CCCCCCCCCOC1CN(C(=O)CCN)C[C@H]1OCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one?
The InChIKey is YSGHGHNPQLMZLB-HRCVVWNVSA-N. The full InChI is InChI=1S/C43H78N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47-41-39-45(43(46)35-36-44)40-42(41)48-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-42H,3-10,15-16,21-40,44H2,1-2H3/t41-,42?/m1/s1.
What are the key properties of 3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one?
3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one has a molecular weight of 671.11 g/mol, XLogP of 11.57, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 123578353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).