[(2R,4R)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride

C20H34ClNO2 — CID 72704310

IUPAC[(2R,4R)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCCCCc1ccc(CO[C@H]2CN[C@@H](CO)C2)cc1.Cl
InChIInChI=1S/C20H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)16-23-20-13-19(15-22)21-14-20;/h9-12,19-22H,2-8,13-16H2,1H3;1H/t19-,20-;/m1./s1
InChIKeyICGWLOCGXMULOL-GZJHNZOKSA-N
MW355.95 g/mol
LogP4.25
Rot. Bonds11

About [(2R,4R)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride

[(2R,4R)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 72704310) has the molecular formula C20H34ClNO2 and a molecular weight of 355.95 g/mol. Its IUPAC name is [(2R,4R)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2R,4R)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID72704310
Molecular FormulaC20H34ClNO2
Molecular Weight355.95 g/mol
Exact Mass355.23
IUPAC Name[(2R,4R)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCCCCc1ccc(CO[C@H]2CN[C@@H](CO)C2)cc1.Cl
InChIInChI=1S/C20H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)16-23-20-13-19(15-22)21-14-20;/h9-12,19-22H,2-8,13-16H2,1H3;1H/t19-,20-;/m1./s1
InChIKeyICGWLOCGXMULOL-GZJHNZOKSA-N
XLogP4.25
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.95
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Lactoglobulins, beta-
CID 167312513
4-Methylphenmetrazine
CID 43169333
[(2R,4S)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride
CID 72704308
(2S,4S)-2-methyl-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride
CID 72704521
(2R,4S)-2-(methoxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride
CID 72704523
(3S,5R)-5-[1-hydroxy-2-(4-octylphenyl)ethyl]pyrrolidin-3-ol;hydrochloride
CID 145982131
(3R,5S)-5-[1-hydroxy-2-(4-octylphenyl)ethyl]pyrrolidin-3-ol;hydrochloride
CID 145992927
(2S)-2-[2-methoxy-2-(4-octylphenyl)ethyl]pyrrolidine;hydrochloride
CID 145992993
3-Morpholineethanol, alpha-phenyl-
CID 71756244
(2R,3R,4S)-2-[(4-phenylphenyl)methoxymethyl]pyrrolidine-3,4-diol
CID 44238154
1-(Oxolan-2-ylmethylamino)-3-phenylmethoxypropan-2-ol
CID 44427652
[(2S,4R)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride
CID 72704306

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2R,4R)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride (CID 72704310) is [(2R,4R)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2R,4R)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2R,4R)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride is CCCCCCCCc1ccc(CO[C@H]2CN[C@@H](CO)C2)cc1.Cl.
What is the InChIKey of [(2R,4R)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is ICGWLOCGXMULOL-GZJHNZOKSA-N. The full InChI is InChI=1S/C20H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)16-23-20-13-19(15-22)21-14-20;/h9-12,19-22H,2-8,13-16H2,1H3;1H/t19-,20-;/m1./s1.
What are the key properties of [(2R,4R)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
[(2R,4R)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 355.95 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 72704310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).