[(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol

C22H37NO2 — CID 155558450

IUPAC[(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol
SMILESCCCCCCCCCCc1ccc(CO[C@H]2CN[C@H](CO)C2)cc1
InChIInChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-19-11-13-20(14-12-19)18-25-22-15-21(17-24)23-16-22/h11-14,21-24H,2-10,15-18H2,1H3/t21-,22+/m0/s1
InChIKeyPLHUWCXTZZQECV-FCHUYYIVSA-N
MW347.54 g/mol
LogP4.61
Rot. Bonds13

About [(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol

[(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol (PubChem CID 155558450) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is [(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol
PubChem CID155558450
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name[(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol
SMILESCCCCCCCCCCc1ccc(CO[C@H]2CN[C@H](CO)C2)cc1
InChIInChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-19-11-13-20(14-12-19)18-25-22-15-21(17-24)23-16-22/h11-14,21-24H,2-10,15-18H2,1H3/t21-,22+/m0/s1
InChIKeyPLHUWCXTZZQECV-FCHUYYIVSA-N
XLogP4.61
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.54
LogP ≤ 54.61
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

[(2S,4R)-4-[[4-[(E)-tetradec-1-enyl]phenyl]methoxy]pyrrolidin-2-yl]methanol;hydrochloride
CID 155548142
[(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol
CID 72704518
1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone
CID 155532474
1-decyl-4-[(4-decylphenyl)methoxymethyl]benzene
CID 154488983
2-[(4R)-4-hydroxypyrrolidin-2-yl]-1-(4-octylphenyl)ethanone
CID 159041092
[(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol
CID 143734022
(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid
CID 71070502
1-butyl-4-nonylbenzene
CID 59545302
[(3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methanol
CID 147473503
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
[(2S)-4-methoxypyrrolidin-2-yl]methanol
CID 159031091

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol (CID 155558450) is [(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol is CCCCCCCCCCc1ccc(CO[C@H]2CN[C@H](CO)C2)cc1.
What is the InChIKey of [(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol?
The InChIKey is PLHUWCXTZZQECV-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-19-11-13-20(14-12-19)18-25-22-15-21(17-24)23-16-22/h11-14,21-24H,2-10,15-18H2,1H3/t21-,22+/m0/s1.
What are the key properties of [(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol?
[(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol has a molecular weight of 347.54 g/mol, XLogP of 4.61, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 155558450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).