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

C24H42ClNO2 — CID 155527873

IUPAC[(2S,4R)-4-[(4-dodecylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCCCCCCCCc1ccc(CO[C@H]2CN[C@H](CO)C2)cc1.Cl
InChIInChI=1S/C24H41NO2.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;/h13-16,23-26H,2-12,17-20H2,1H3;1H/t23-,24+;/m0./s1
InChIKeyKASOKVGCDHKHGW-KZDWWKKTSA-N
MW412.06 g/mol
LogP5.81
Rot. Bonds15

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

[(2S,4R)-4-[(4-dodecylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 155527873) has the molecular formula C24H42ClNO2 and a molecular weight of 412.06 g/mol. Its IUPAC name is [(2S,4R)-4-[(4-dodecylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2S,4R)-4-[(4-dodecylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID155527873
Molecular FormulaC24H42ClNO2
Molecular Weight412.06 g/mol
Exact Mass411.29
IUPAC Name[(2S,4R)-4-[(4-dodecylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCCCCCCCCc1ccc(CO[C@H]2CN[C@H](CO)C2)cc1.Cl
InChIInChI=1S/C24H41NO2.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;/h13-16,23-26H,2-12,17-20H2,1H3;1H/t23-,24+;/m0./s1
InChIKeyKASOKVGCDHKHGW-KZDWWKKTSA-N
XLogP5.81
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.06
LogP ≤ 55.81
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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Related Compounds

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CID 72704521
CID 72704521
CID 72704523
CID 72704523
CID 145982131
CID 145982131
CID 145992927
CID 145992927
CID 145992993
CID 145992993
CID 71756244
CID 71756244
CID 44238154
CID 44238154
CID 44427652
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CID 72704306
CID 72704306

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[(4-dodecylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2S,4R)-4-[(4-dodecylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride (CID 155527873) is [(2S,4R)-4-[(4-dodecylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2S,4R)-4-[(4-dodecylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2S,4R)-4-[(4-dodecylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride is CCCCCCCCCCCCc1ccc(CO[C@H]2CN[C@H](CO)C2)cc1.Cl.
What is the InChIKey of [(2S,4R)-4-[(4-dodecylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is KASOKVGCDHKHGW-KZDWWKKTSA-N. The full InChI is InChI=1S/C24H41NO2.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;/h13-16,23-26H,2-12,17-20H2,1H3;1H/t23-,24+;/m0./s1.
What are the key properties of [(2S,4R)-4-[(4-dodecylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride?
[(2S,4R)-4-[(4-dodecylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 412.06 g/mol, XLogP of 5.81, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[(4-dodecylphenyl)methoxy]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 155527873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).