[(2R,4S)-4-[[4-[(E)-tetradec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride

C26H44ClNO2 — CID 155518940

IUPAC[(2R,4S)-4-[[4-[(E)-tetradec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCCCCCCCC/C=C/c1ccc(CO[C@@H]2CN[C@@H](CO)C2)cc1.Cl
InChIInChI=1S/C26H43NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-15-17-24(18-16-23)22-29-26-19-25(21-28)27-20-26;/h13-18,25-28H,2-12,19-22H2,1H3;1H/b14-13+;/t25-,26+;/m1./s1
InChIKeyMXXRQLIJIXSCRU-WDXBCCBCSA-N
MW438.10 g/mol
LogP6.67
Rot. Bonds16

About [(2R,4S)-4-[[4-[(E)-tetradec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride

[(2R,4S)-4-[[4-[(E)-tetradec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 155518940) has the molecular formula C26H44ClNO2 and a molecular weight of 438.10 g/mol. Its IUPAC name is [(2R,4S)-4-[[4-[(E)-tetradec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2R,4S)-4-[[4-[(E)-tetradec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID155518940
Molecular FormulaC26H44ClNO2
Molecular Weight438.10 g/mol
Exact Mass437.31
IUPAC Name[(2R,4S)-4-[[4-[(E)-tetradec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCCCCCCCC/C=C/c1ccc(CO[C@@H]2CN[C@@H](CO)C2)cc1.Cl
InChIInChI=1S/C26H43NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-15-17-24(18-16-23)22-29-26-19-25(21-28)27-20-26;/h13-18,25-28H,2-12,19-22H2,1H3;1H/b14-13+;/t25-,26+;/m1./s1
InChIKeyMXXRQLIJIXSCRU-WDXBCCBCSA-N
XLogP6.67
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.10
LogP ≤ 56.67
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-[(E)-tetradec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2R,4S)-4-[[4-[(E)-tetradec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride (CID 155518940) is [(2R,4S)-4-[[4-[(E)-tetradec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2R,4S)-4-[[4-[(E)-tetradec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2R,4S)-4-[[4-[(E)-tetradec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride is CCCCCCCCCCCC/C=C/c1ccc(CO[C@@H]2CN[C@@H](CO)C2)cc1.Cl.
What is the InChIKey of [(2R,4S)-4-[[4-[(E)-tetradec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is MXXRQLIJIXSCRU-WDXBCCBCSA-N. The full InChI is InChI=1S/C26H43NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-15-17-24(18-16-23)22-29-26-19-25(21-28)27-20-26;/h13-18,25-28H,2-12,19-22H2,1H3;1H/b14-13+;/t25-,26+;/m1./s1.
What are the key properties of [(2R,4S)-4-[[4-[(E)-tetradec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
[(2R,4S)-4-[[4-[(E)-tetradec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 438.10 g/mol, XLogP of 6.67, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-[[4-[(E)-tetradec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 155518940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).