(3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine

C47H87NO2 — CID 86682221

IUPAC(3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine
SMILESCCCCCCCCCCCCCCCCCCO[C@@H]1CN(Cc2ccccc2)C[C@H]1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H87NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-49-46-43-48(42-45-38-34-33-35-39-45)44-47(46)50-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,38-39,46-47H,3-32,36-37,40-44H2,1-2H3/t46-,47-/m1/s1
InChIKeyCCRHXORTPVBBKK-NZCKGYRVSA-N
MW698.22 g/mol
LogP14.80
Rot. Bonds38

About (3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine

(3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine (PubChem CID 86682221) has the molecular formula C47H87NO2 and a molecular weight of 698.22 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine
PubChem CID86682221
Molecular FormulaC47H87NO2
Molecular Weight698.22 g/mol
Exact Mass697.67
IUPAC Name(3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine
SMILESCCCCCCCCCCCCCCCCCCO[C@@H]1CN(Cc2ccccc2)C[C@H]1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H87NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-49-46-43-48(42-45-38-34-33-35-39-45)44-47(46)50-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,38-39,46-47H,3-32,36-37,40-44H2,1-2H3/t46-,47-/m1/s1
InChIKeyCCRHXORTPVBBKK-NZCKGYRVSA-N
XLogP14.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.22
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123163357
(3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123349968
1,4-dibenzyl-2-(hexoxymethyl)piperazine
CID 11303550
1-benzyl-3-pentoxypyrrolidine-2,5-dione
CID 67816194
1-benzyl-4-heptylpiperazine
CID 22088087
2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid
CID 90059635
4-(1-benzylpyrrolidin-3-yl)oxy-N-ethylbutan-1-amine
CID 62918214
3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 165353165
(7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one
CID 67753595
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(2R,3R,4S,5R)-2-decoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102422537
1-ethyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123669909

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine?
The IUPAC name of (3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine (CID 86682221) is (3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine.
What is the SMILES notation for (3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine?
The canonical SMILES for (3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine is CCCCCCCCCCCCCCCCCCO[C@@H]1CN(Cc2ccccc2)C[C@H]1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine?
The InChIKey is CCRHXORTPVBBKK-NZCKGYRVSA-N. The full InChI is InChI=1S/C47H87NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-49-46-43-48(42-45-38-34-33-35-39-45)44-47(46)50-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,38-39,46-47H,3-32,36-37,40-44H2,1-2H3/t46-,47-/m1/s1.
What are the key properties of (3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine?
(3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine has a molecular weight of 698.22 g/mol, XLogP of 14.80, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine is sourced from PubChem (CID 86682221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).