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

C21H34ClNO2 — CID 155556275

IUPAC[(2R,4S)-1-methyl-4-[[4-[(E)-oct-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCC/C=C/c1ccc(CO[C@H]2C[C@H](CO)N(C)C2)cc1.Cl
InChIInChI=1S/C21H33NO2.ClH/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)17-24-21-14-20(16-23)22(2)15-21;/h8-13,20-21,23H,3-7,14-17H2,1-2H3;1H/b9-8+;/t20-,21+;/m1./s1
InChIKeyBSRGKKLPJQSHPE-OCRCMMMQSA-N
MW367.96 g/mol
LogP4.67
Rot. Bonds10

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

[(2R,4S)-1-methyl-4-[[4-[(E)-oct-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 155556275) has the molecular formula C21H34ClNO2 and a molecular weight of 367.96 g/mol. Its IUPAC name is [(2R,4S)-1-methyl-4-[[4-[(E)-oct-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2R,4S)-1-methyl-4-[[4-[(E)-oct-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID155556275
Molecular FormulaC21H34ClNO2
Molecular Weight367.96 g/mol
Exact Mass367.23
IUPAC Name[(2R,4S)-1-methyl-4-[[4-[(E)-oct-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCC/C=C/c1ccc(CO[C@H]2C[C@H](CO)N(C)C2)cc1.Cl
InChIInChI=1S/C21H33NO2.ClH/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)17-24-21-14-20(16-23)22(2)15-21;/h8-13,20-21,23H,3-7,14-17H2,1-2H3;1H/b9-8+;/t20-,21+;/m1./s1
InChIKeyBSRGKKLPJQSHPE-OCRCMMMQSA-N
XLogP4.67
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.96
LogP ≤ 54.67
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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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-methyl-4-[[4-[(E)-oct-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2R,4S)-1-methyl-4-[[4-[(E)-oct-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride (CID 155556275) is [(2R,4S)-1-methyl-4-[[4-[(E)-oct-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2R,4S)-1-methyl-4-[[4-[(E)-oct-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2R,4S)-1-methyl-4-[[4-[(E)-oct-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride is CCCCCC/C=C/c1ccc(CO[C@H]2C[C@H](CO)N(C)C2)cc1.Cl.
What is the InChIKey of [(2R,4S)-1-methyl-4-[[4-[(E)-oct-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is BSRGKKLPJQSHPE-OCRCMMMQSA-N. The full InChI is InChI=1S/C21H33NO2.ClH/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)17-24-21-14-20(16-23)22(2)15-21;/h8-13,20-21,23H,3-7,14-17H2,1-2H3;1H/b9-8+;/t20-,21+;/m1./s1.
What are the key properties of [(2R,4S)-1-methyl-4-[[4-[(E)-oct-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
[(2R,4S)-1-methyl-4-[[4-[(E)-oct-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 367.96 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-1-methyl-4-[[4-[(E)-oct-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 155556275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).