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

C24H40ClNO2 — CID 155524718

IUPAC[(2R,4S)-4-[[4-[(E)-dodec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCCCCCC/C=C/c1ccc(CO[C@@H]2CN[C@@H](CO)C2)cc1.Cl
InChIInChI=1S/C24H39NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-15-22(16-14-21)20-27-24-17-23(19-26)25-18-24;/h11-16,23-26H,2-10,17-20H2,1H3;1H/b12-11+;/t23-,24+;/m1./s1
InChIKeyXDWMAAWUIIGDRZ-FBKGQEJMSA-N
MW410.04 g/mol
LogP5.89
Rot. Bonds14

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

[(2R,4S)-4-[[4-[(E)-dodec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 155524718) has the molecular formula C24H40ClNO2 and a molecular weight of 410.04 g/mol. Its IUPAC name is [(2R,4S)-4-[[4-[(E)-dodec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2R,4S)-4-[[4-[(E)-dodec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID155524718
Molecular FormulaC24H40ClNO2
Molecular Weight410.04 g/mol
Exact Mass409.27
IUPAC Name[(2R,4S)-4-[[4-[(E)-dodec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCCCCCC/C=C/c1ccc(CO[C@@H]2CN[C@@H](CO)C2)cc1.Cl
InChIInChI=1S/C24H39NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-15-22(16-14-21)20-27-24-17-23(19-26)25-18-24;/h11-16,23-26H,2-10,17-20H2,1H3;1H/b12-11+;/t23-,24+;/m1./s1
InChIKeyXDWMAAWUIIGDRZ-FBKGQEJMSA-N
XLogP5.89
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.04
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[[4-[(E)-dodec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2R,4S)-4-[[4-[(E)-dodec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride (CID 155524718) is [(2R,4S)-4-[[4-[(E)-dodec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2R,4S)-4-[[4-[(E)-dodec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2R,4S)-4-[[4-[(E)-dodec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride is CCCCCCCCCC/C=C/c1ccc(CO[C@@H]2CN[C@@H](CO)C2)cc1.Cl.
What is the InChIKey of [(2R,4S)-4-[[4-[(E)-dodec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is XDWMAAWUIIGDRZ-FBKGQEJMSA-N. The full InChI is InChI=1S/C24H39NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-15-22(16-14-21)20-27-24-17-23(19-26)25-18-24;/h11-16,23-26H,2-10,17-20H2,1H3;1H/b12-11+;/t23-,24+;/m1./s1.
What are the key properties of [(2R,4S)-4-[[4-[(E)-dodec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
[(2R,4S)-4-[[4-[(E)-dodec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 410.04 g/mol, XLogP of 5.89, 14 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)-dodec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 155524718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).