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

C18H28ClNO2 — CID 155521591

IUPAC[(2R,4S)-4-[[4-[(E)-hex-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCC/C=C/c1ccc(CO[C@@H]2CN[C@@H](CO)C2)cc1.Cl
InChIInChI=1S/C18H27NO2.ClH/c1-2-3-4-5-6-15-7-9-16(10-8-15)14-21-18-11-17(13-20)19-12-18;/h5-10,17-20H,2-4,11-14H2,1H3;1H/b6-5+;/t17-,18+;/m1./s1
InChIKeyQHWBHCMKLSERMR-HCIASGPUSA-N
MW325.88 g/mol
LogP3.55
Rot. Bonds8

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

[(2R,4S)-4-[[4-[(E)-hex-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 155521591) has the molecular formula C18H28ClNO2 and a molecular weight of 325.88 g/mol. Its IUPAC name is [(2R,4S)-4-[[4-[(E)-hex-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2R,4S)-4-[[4-[(E)-hex-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID155521591
Molecular FormulaC18H28ClNO2
Molecular Weight325.88 g/mol
Exact Mass325.18
IUPAC Name[(2R,4S)-4-[[4-[(E)-hex-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCC/C=C/c1ccc(CO[C@@H]2CN[C@@H](CO)C2)cc1.Cl
InChIInChI=1S/C18H27NO2.ClH/c1-2-3-4-5-6-15-7-9-16(10-8-15)14-21-18-11-17(13-20)19-12-18;/h5-10,17-20H,2-4,11-14H2,1H3;1H/b6-5+;/t17-,18+;/m1./s1
InChIKeyQHWBHCMKLSERMR-HCIASGPUSA-N
XLogP3.55
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 53.55
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)-hex-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2R,4S)-4-[[4-[(E)-hex-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride (CID 155521591) is [(2R,4S)-4-[[4-[(E)-hex-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2R,4S)-4-[[4-[(E)-hex-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2R,4S)-4-[[4-[(E)-hex-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride is CCCC/C=C/c1ccc(CO[C@@H]2CN[C@@H](CO)C2)cc1.Cl.
What is the InChIKey of [(2R,4S)-4-[[4-[(E)-hex-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is QHWBHCMKLSERMR-HCIASGPUSA-N. The full InChI is InChI=1S/C18H27NO2.ClH/c1-2-3-4-5-6-15-7-9-16(10-8-15)14-21-18-11-17(13-20)19-12-18;/h5-10,17-20H,2-4,11-14H2,1H3;1H/b6-5+;/t17-,18+;/m1./s1.
What are the key properties of [(2R,4S)-4-[[4-[(E)-hex-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
[(2R,4S)-4-[[4-[(E)-hex-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 325.88 g/mol, XLogP of 3.55, 8 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)-hex-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 155521591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).