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

C20H31NO2 — CID 159041092

IUPAC2-[(4R)-4-hydroxypyrrolidin-2-yl]-1-(4-octylphenyl)ethanone
SMILESCCCCCCCCc1ccc(C(=O)CC2C[C@@H](O)CN2)cc1
InChIInChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)20(23)14-18-13-19(22)15-21-18/h9-12,18-19,21-22H,2-8,13-15H2,1H3/t18?,19-/m1/s1
InChIKeyTVGCUWUTXZDUGT-MUMRKEEXSA-N
MW317.47 g/mol
LogP3.89
Rot. Bonds10

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

2-[(4R)-4-hydroxypyrrolidin-2-yl]-1-(4-octylphenyl)ethanone (PubChem CID 159041092) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 2-[(4R)-4-hydroxypyrrolidin-2-yl]-1-(4-octylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4R)-4-hydroxypyrrolidin-2-yl]-1-(4-octylphenyl)ethanone
PubChem CID159041092
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name2-[(4R)-4-hydroxypyrrolidin-2-yl]-1-(4-octylphenyl)ethanone
SMILESCCCCCCCCc1ccc(C(=O)CC2C[C@@H](O)CN2)cc1
InChIInChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)20(23)14-18-13-19(22)15-21-18/h9-12,18-19,21-22H,2-8,13-15H2,1H3/t18?,19-/m1/s1
InChIKeyTVGCUWUTXZDUGT-MUMRKEEXSA-N
XLogP3.89
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 ≤ 53.89
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-bromo-1-(4-octylphenyl)ethanone
CID 11301375
(3R)-3-[2-(4-octylphenyl)-2-oxoethyl]piperidin-2-one
CID 160867179
2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone
CID 70444561
3-chloro-1-(4-heptylphenyl)propan-1-one
CID 18475165
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
5-(4-octylphenyl)-5-oxopentanal
CID 134936348
2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone
CID 21028908
2-ethylsulfanyl-1-(4-hexylphenyl)ethanone
CID 82050314
2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
CID 101090157
1-(4-butylphenyl)-2-sulfanylethanone
CID 94681416
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
[(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol
CID 155558450

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-hydroxypyrrolidin-2-yl]-1-(4-octylphenyl)ethanone?
The IUPAC name of 2-[(4R)-4-hydroxypyrrolidin-2-yl]-1-(4-octylphenyl)ethanone (CID 159041092) is 2-[(4R)-4-hydroxypyrrolidin-2-yl]-1-(4-octylphenyl)ethanone.
What is the SMILES notation for 2-[(4R)-4-hydroxypyrrolidin-2-yl]-1-(4-octylphenyl)ethanone?
The canonical SMILES for 2-[(4R)-4-hydroxypyrrolidin-2-yl]-1-(4-octylphenyl)ethanone is CCCCCCCCc1ccc(C(=O)CC2C[C@@H](O)CN2)cc1.
What is the InChIKey of 2-[(4R)-4-hydroxypyrrolidin-2-yl]-1-(4-octylphenyl)ethanone?
The InChIKey is TVGCUWUTXZDUGT-MUMRKEEXSA-N. The full InChI is InChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)20(23)14-18-13-19(22)15-21-18/h9-12,18-19,21-22H,2-8,13-15H2,1H3/t18?,19-/m1/s1.
What are the key properties of 2-[(4R)-4-hydroxypyrrolidin-2-yl]-1-(4-octylphenyl)ethanone?
2-[(4R)-4-hydroxypyrrolidin-2-yl]-1-(4-octylphenyl)ethanone has a molecular weight of 317.47 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-hydroxypyrrolidin-2-yl]-1-(4-octylphenyl)ethanone is sourced from PubChem (CID 159041092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).