[(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol

C20H33NO2 — CID 72704518

IUPAC[(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol
SMILESCCCCCCCCc1ccc(CO[C@H]2CCN[C@H]2CO)cc1
InChIInChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)16-23-20-13-14-21-19(20)15-22/h9-12,19-22H,2-8,13-16H2,1H3/t19-,20-/m0/s1
InChIKeyRLSSWQIHMRWZSK-PMACEKPBSA-N
MW319.49 g/mol
LogP3.83
Rot. Bonds11

About [(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol

[(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol (PubChem CID 72704518) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is [(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol
PubChem CID72704518
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name[(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol
SMILESCCCCCCCCc1ccc(CO[C@H]2CCN[C@H]2CO)cc1
InChIInChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)16-23-20-13-14-21-19(20)15-22/h9-12,19-22H,2-8,13-16H2,1H3/t19-,20-/m0/s1
InChIKeyRLSSWQIHMRWZSK-PMACEKPBSA-N
XLogP3.83
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.83
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

[(3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methanol
CID 147473503
[(2S,3R)-3-phenylmethoxypyrrolidin-2-yl]methanol
CID 167117714
[(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol
CID 155558450
1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone
CID 155532474
1-decyl-4-[(4-decylphenyl)methoxymethyl]benzene
CID 154488983
1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone
CID 58507095
1-butyl-4-nonylbenzene
CID 59545302
2-(4-butylphenyl)azetidine
CID 55273387
CID 162318522
CID 162318522
tris(4-octylphenol);propane
CID 90866185
nickel;4-octylphenol
CID 87833867
(E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 19613183

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol (CID 72704518) is [(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol is CCCCCCCCc1ccc(CO[C@H]2CCN[C@H]2CO)cc1.
What is the InChIKey of [(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol?
The InChIKey is RLSSWQIHMRWZSK-PMACEKPBSA-N. The full InChI is InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)16-23-20-13-14-21-19(20)15-22/h9-12,19-22H,2-8,13-16H2,1H3/t19-,20-/m0/s1.
What are the key properties of [(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol?
[(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol has a molecular weight of 319.49 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 72704518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).