(3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine

C45H87NO2 — CID 71293134

IUPAC(3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine
SMILESCCCCCCCCC=CCCCCCCCCCCO[C@@H]1CN(C)C[C@H]1OCCCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C45H87NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47-44-42-46(3)43-45(44)48-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,44-45H,4-17,22-43H2,1-3H3/t44-,45-/m1/s1
InChIKeyLEJZBHVZNQSZLN-GSFSDPDBSA-N
MW674.20 g/mol
LogP14.34
Rot. Bonds38

About (3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine

(3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine (PubChem CID 71293134) has the molecular formula C45H87NO2 and a molecular weight of 674.20 g/mol. Its IUPAC name is (3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine.

Molecular Properties

Compound Name(3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine
PubChem CID71293134
Molecular FormulaC45H87NO2
Molecular Weight674.20 g/mol
Exact Mass673.67
IUPAC Name(3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine
SMILESCCCCCCCCC=CCCCCCCCCCCO[C@@H]1CN(C)C[C@H]1OCCCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C45H87NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47-44-42-46(3)43-45(44)48-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,44-45H,4-17,22-43H2,1-3H3/t44-,45-/m1/s1
InChIKeyLEJZBHVZNQSZLN-GSFSDPDBSA-N
XLogP14.34
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.20
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3R)-1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123409882
1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123370037
(3R)-1-methyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123974764
(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
1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123371949
(3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine
CID 134387955
(3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
CID 134227574
1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine
CID 67517949
cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane
CID 134314198
1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol
CID 123212503
(3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123349968

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine?
The IUPAC name of (3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine (CID 71293134) is (3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine.
What is the SMILES notation for (3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine?
The canonical SMILES for (3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine is CCCCCCCCC=CCCCCCCCCCCO[C@@H]1CN(C)C[C@H]1OCCCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of (3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine?
The InChIKey is LEJZBHVZNQSZLN-GSFSDPDBSA-N. The full InChI is InChI=1S/C45H87NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47-44-42-46(3)43-45(44)48-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,44-45H,4-17,22-43H2,1-3H3/t44-,45-/m1/s1.
What are the key properties of (3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine?
(3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine has a molecular weight of 674.20 g/mol, XLogP of 14.34, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine is sourced from PubChem (CID 71293134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).