1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one

C16H23NO2 — CID 111561727

IUPAC1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one
SMILESCc1ccc(CCCCC(=O)N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C16H23NO2/c1-13-6-8-14(9-7-13)4-2-3-5-16(19)17-11-10-15(18)12-17/h6-9,15,18H,2-5,10-12H2,1H3/t15-/m1/s1
InChIKeyJLPKPRJNVWLNJO-OAHLLOKOSA-N
MW261.37 g/mol
LogP2.30
Rot. Bonds5

About 1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one

1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one (PubChem CID 111561727) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one
PubChem CID111561727
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one
SMILESCc1ccc(CCCCC(=O)N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C16H23NO2/c1-13-6-8-14(9-7-13)4-2-3-5-16(19)17-11-10-15(18)12-17/h6-9,15,18H,2-5,10-12H2,1H3/t15-/m1/s1
InChIKeyJLPKPRJNVWLNJO-OAHLLOKOSA-N
XLogP2.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.30
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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Related Compounds

(3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124696647
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 103900134
1-[4-(ethylaminomethyl)piperidin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 119645010
3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561168
1-(3-aminopiperidin-1-yl)-4-(4-methylphenyl)butan-1-one
CID 115277247
1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 60602172
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride
CID 120656106
1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione
CID 134480941
1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride
CID 119482522
1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 106670987
1-[(3R)-3-hydroxypiperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 93040634

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one?
The IUPAC name of 1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one (CID 111561727) is 1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one.
What is the SMILES notation for 1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one?
The canonical SMILES for 1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one is Cc1ccc(CCCCC(=O)N2CC[C@@H](O)C2)cc1.
What is the InChIKey of 1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one?
The InChIKey is JLPKPRJNVWLNJO-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13-6-8-14(9-7-13)4-2-3-5-16(19)17-11-10-15(18)12-17/h6-9,15,18H,2-5,10-12H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one?
1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one has a molecular weight of 261.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one is sourced from PubChem (CID 111561727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).