[(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride

C17H36ClNO2 — CID 155531918

IUPAC[(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCCCCCCCCO[C@@H]1CN[C@@H](CO)C1.Cl
InChIInChI=1S/C17H35NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-20-17-13-16(15-19)18-14-17;/h16-19H,2-15H2,1H3;1H/t16-,17+;/m1./s1
InChIKeyULZLGZIJXIXKFH-PPPUBMIESA-N
MW321.93 g/mol
LogP4.07
Rot. Bonds13

About [(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride

[(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 155531918) has the molecular formula C17H36ClNO2 and a molecular weight of 321.93 g/mol. Its IUPAC name is [(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride
PubChem CID155531918
Molecular FormulaC17H36ClNO2
Molecular Weight321.93 g/mol
Exact Mass321.24
IUPAC Name[(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCCCCCCCCO[C@@H]1CN[C@@H](CO)C1.Cl
InChIInChI=1S/C17H35NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-20-17-13-16(15-19)18-14-17;/h16-19H,2-15H2,1H3;1H/t16-,17+;/m1./s1
InChIKeyULZLGZIJXIXKFH-PPPUBMIESA-N
XLogP4.07
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.93
LogP ≤ 54.07
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

[(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol
CID 155531919
(2S,4S)-4-butoxy-2-ethylpyrrolidine
CID 99994451
4-butoxy-2-propylpyrrolidine
CID 102568603
(2R,4S)-4-butoxy-2-butylpyrrolidine
CID 99994485
[(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol
CID 155558450
[(2S)-4-methoxypyrrolidin-2-yl]methanol
CID 159031091
(2S,4R)-2-ethyl-4-propoxypyrrolidine
CID 99994381
(2R,4R)-4-butoxypyrrolidine-2-carboxylic acid
CID 126667812
(2S,4R)-2-butyl-4-ethoxypyrrolidine
CID 99994328
(2S,4S)-4-butoxy-2-propan-2-ylpyrrolidine
CID 99994491
[(2R,4S)-4-methylpyrrolidin-2-yl]methanol;hydrochloride
CID 68644094
4-pentoxypiperidine
CID 43167830

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride (CID 155531918) is [(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride is CCCCCCCCCCCCO[C@@H]1CN[C@@H](CO)C1.Cl.
What is the InChIKey of [(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is ULZLGZIJXIXKFH-PPPUBMIESA-N. The full InChI is InChI=1S/C17H35NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-20-17-13-16(15-19)18-14-17;/h16-19H,2-15H2,1H3;1H/t16-,17+;/m1./s1.
What are the key properties of [(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride?
[(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 321.93 g/mol, XLogP of 4.07, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 155531918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).