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

C20H34ClNO2 — CID 72704308

IUPAC[(2R,4S)-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-FDOHDBATSA-N
MW355.95 g/mol
LogP4.25
Rot. Bonds11

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

[(2R,4S)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 72704308) has the molecular formula C20H34ClNO2 and a molecular weight of 355.95 g/mol. Its IUPAC name is [(2R,4S)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2R,4S)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID72704308
Molecular FormulaC20H34ClNO2
Molecular Weight355.95 g/mol
Exact Mass355.23
IUPAC Name[(2R,4S)-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-FDOHDBATSA-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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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2R,4S)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride (CID 72704308) is [(2R,4S)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2R,4S)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2R,4S)-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,4S)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is ICGWLOCGXMULOL-FDOHDBATSA-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,4S)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
[(2R,4S)-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,4S)-4-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 72704308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).