1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone

C20H31NO2 — CID 58507095

IUPAC1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone
SMILESCCCCCCCCc1ccc(CC(=O)C2NCC[C@H]2O)cc1
InChIInChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)15-19(23)20-18(22)13-14-21-20/h9-12,18,20-22H,2-8,13-15H2,1H3/t18-,20?/m1/s1
InChIKeyCPJAJGDRYFCZEN-QSVWIEALSA-N
MW317.47 g/mol
LogP3.42
Rot. Bonds10

About 1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone

1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone (PubChem CID 58507095) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone
PubChem CID58507095
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone
SMILESCCCCCCCCc1ccc(CC(=O)C2NCC[C@H]2O)cc1
InChIInChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)15-19(23)20-18(22)13-14-21-20/h9-12,18,20-22H,2-8,13-15H2,1H3/t18-,20?/m1/s1
InChIKeyCPJAJGDRYFCZEN-QSVWIEALSA-N
XLogP3.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.42
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

2-(4-decylphenyl)-1-[(2R,4R)-4-hydroxypiperidin-2-yl]ethanone
CID 58507015
3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-carboxamide
CID 70668594
(3S)-3-hydroxy-N-[4-(4-hydroxyundecyl)phenyl]pyrrolidine-2-carboxamide
CID 45256011
(2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide
CID 45256740
(3S)-N-[4-(2-hexylsulfanylethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide
CID 45256009
(4-hexylphenyl)-piperidin-2-ylmethanone
CID 82341686
sodium 2-(4-tridecylphenyl)acetate
CID 23717024
N-[4-(hexoxymethyl)phenyl]-3-hydroxypyrrolidine-2-carboxamide
CID 66993193
[(3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methanol
CID 147473503
(2S,3S)-N-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide
CID 58507026
1-butyl-4-nonylbenzene
CID 59545302
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone?
The IUPAC name of 1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone (CID 58507095) is 1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone is CCCCCCCCc1ccc(CC(=O)C2NCC[C@H]2O)cc1.
What is the InChIKey of 1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone?
The InChIKey is CPJAJGDRYFCZEN-QSVWIEALSA-N. The full InChI is InChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)15-19(23)20-18(22)13-14-21-20/h9-12,18,20-22H,2-8,13-15H2,1H3/t18-,20?/m1/s1.
What are the key properties of 1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone?
1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone has a molecular weight of 317.47 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone is sourced from PubChem (CID 58507095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).