1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone

C22H35NO3 — CID 155532474

IUPAC1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone
SMILESCCCCCCCCc1ccc(CO[C@H]2C[C@H](CO)N(C(C)=O)C2)cc1
InChIInChI=1S/C22H35NO3/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)17-26-22-14-21(16-24)23(15-22)18(2)25/h10-13,21-22,24H,3-9,14-17H2,1-2H3/t21-,22+/m1/s1
InChIKeyBRKAUTKLTDJUKD-YADHBBJMSA-N
MW361.53 g/mol
LogP4.09
Rot. Bonds11

About 1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone

1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone (PubChem CID 155532474) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone
PubChem CID155532474
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone
SMILESCCCCCCCCc1ccc(CO[C@H]2C[C@H](CO)N(C(C)=O)C2)cc1
InChIInChI=1S/C22H35NO3/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)17-26-22-14-21(16-24)23(15-22)18(2)25/h10-13,21-22,24H,3-9,14-17H2,1-2H3/t21-,22+/m1/s1
InChIKeyBRKAUTKLTDJUKD-YADHBBJMSA-N
XLogP4.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
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-decylphenyl)methoxy]pyrrolidin-2-yl]methanol
CID 155558450
[(2S,3S)-3-[(4-octylphenyl)methoxy]pyrrolidin-2-yl]methanol
CID 72704518
(4-nonylphenyl) hydrogen sulfate
CID 18186063
1-decyl-4-[(4-decylphenyl)methoxymethyl]benzene
CID 154488983
ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate
CID 167345324
4-(4-hexylphenyl)butan-2-one
CID 67820742
1-(4-hexylphenyl)sulfonylaziridine-2-carboxamide
CID 166643379
[(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol
CID 72735622
(4-decylphenyl) acetate
CID 57064765
barium(2+);hydride;4-nonylphenol
CID 173156845
(E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 19613183

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone (CID 155532474) is 1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone is CCCCCCCCc1ccc(CO[C@H]2C[C@H](CO)N(C(C)=O)C2)cc1.
What is the InChIKey of 1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone?
The InChIKey is BRKAUTKLTDJUKD-YADHBBJMSA-N. The full InChI is InChI=1S/C22H35NO3/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)17-26-22-14-21(16-24)23(15-22)18(2)25/h10-13,21-22,24H,3-9,14-17H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of 1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone?
1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone has a molecular weight of 361.53 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-(hydroxymethyl)-4-[(4-octylphenyl)methoxy]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155532474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).