(2R,4S)-2-(methoxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride

C21H36ClNO2 — CID 72704523

IUPAC(2R,4S)-2-(methoxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride
SMILESCCCCCCCCc1ccc(CO[C@@H]2CN[C@@H](COC)C2)cc1.Cl
InChIInChI=1S/C21H35NO2.ClH/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-24-21-14-20(17-23-2)22-15-21;/h10-13,20-22H,3-9,14-17H2,1-2H3;1H/t20-,21+;/m1./s1
InChIKeyOUNZRMDTWMVCNZ-BHDTVMLSSA-N
MW369.98 g/mol
LogP4.90
Rot. Bonds12

About (2R,4S)-2-(methoxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride

(2R,4S)-2-(methoxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride (PubChem CID 72704523) has the molecular formula C21H36ClNO2 and a molecular weight of 369.98 g/mol. Its IUPAC name is (2R,4S)-2-(methoxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name(2R,4S)-2-(methoxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride
PubChem CID72704523
Molecular FormulaC21H36ClNO2
Molecular Weight369.98 g/mol
Exact Mass369.24
IUPAC Name(2R,4S)-2-(methoxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride
SMILESCCCCCCCCc1ccc(CO[C@@H]2CN[C@@H](COC)C2)cc1.Cl
InChIInChI=1S/C21H35NO2.ClH/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-24-21-14-20(17-23-2)22-15-21;/h10-13,20-22H,3-9,14-17H2,1-2H3;1H/t20-,21+;/m1./s1
InChIKeyOUNZRMDTWMVCNZ-BHDTVMLSSA-N
XLogP4.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.98
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenmetrazine Hydrochloride
CID 92159
Etoxadrol
CID 14208380
Lactoglobulins, beta-
CID 167312513
4-Methylphenmetrazine
CID 43169333
(2S)-2-[(2S,4S)-2-phenyl-2-propyl-1,3-dioxolan-4-yl]piperidine
CID 15749447
(2S)-2-[(2S,4S)-2-phenyl-2-propan-2-yl-1,3-dioxolan-4-yl]piperidine
CID 15749448
(2S)-2-[(2S,4S)-2-butyl-2-phenyl-1,3-dioxolan-4-yl]piperidine
CID 15749449
N-isopropyl-N-{3-[(4-methylphenyl)(phenyl)methoxy]propyl}amine
CID 15945453
[(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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(methoxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride?
The IUPAC name of (2R,4S)-2-(methoxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride (CID 72704523) is (2R,4S)-2-(methoxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride.
What is the SMILES notation for (2R,4S)-2-(methoxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride?
The canonical SMILES for (2R,4S)-2-(methoxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride is CCCCCCCCc1ccc(CO[C@@H]2CN[C@@H](COC)C2)cc1.Cl.
What is the InChIKey of (2R,4S)-2-(methoxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride?
The InChIKey is OUNZRMDTWMVCNZ-BHDTVMLSSA-N. The full InChI is InChI=1S/C21H35NO2.ClH/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-24-21-14-20(17-23-2)22-15-21;/h10-13,20-22H,3-9,14-17H2,1-2H3;1H/t20-,21+;/m1./s1.
What are the key properties of (2R,4S)-2-(methoxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride?
(2R,4S)-2-(methoxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride has a molecular weight of 369.98 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(methoxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride is sourced from PubChem (CID 72704523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).