1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone

C21H33NO2 — CID 155524241

IUPAC1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone
SMILESCCCCCCCCc1ccc([C@H]2CCN(C(C)=O)[C@@H]2CO)cc1
InChIInChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-15-22(17(2)24)21(20)16-23/h10-13,20-21,23H,3-9,14-16H2,1-2H3/t20-,21-/m1/s1
InChIKeyZNSRXOGRGJPXLW-NHCUHLMSSA-N
MW331.50 g/mol
LogP4.29
Rot. Bonds9

About 1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone

1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 155524241) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone
PubChem CID155524241
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone
SMILESCCCCCCCCc1ccc([C@H]2CCN(C(C)=O)[C@@H]2CO)cc1
InChIInChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-15-22(17(2)24)21(20)16-23/h10-13,20-21,23H,3-9,14-16H2,1-2H3/t20-,21-/m1/s1
InChIKeyZNSRXOGRGJPXLW-NHCUHLMSSA-N
XLogP4.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone (CID 155524241) is 1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone is CCCCCCCCc1ccc([C@H]2CCN(C(C)=O)[C@@H]2CO)cc1.
What is the InChIKey of 1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZNSRXOGRGJPXLW-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-15-22(17(2)24)21(20)16-23/h10-13,20-21,23H,3-9,14-16H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of 1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone?
1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 331.50 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155524241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).