[4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

C15H17NO3 — CID 55132342

IUPAC[4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(C#CCCO)cc1)N1CCC(O)C1
InChIInChI=1S/C15H17NO3/c17-10-2-1-3-12-4-6-13(7-5-12)15(19)16-9-8-14(18)11-16/h4-7,14,17-18H,2,8-11H2
InChIKeyYZCLNZCCRVONIP-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.63
Rot. Bonds2

About [4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

[4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 55132342) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is [4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID55132342
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name[4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(C#CCCO)cc1)N1CCC(O)C1
InChIInChI=1S/C15H17NO3/c17-10-2-1-3-12-4-6-13(7-5-12)15(19)16-9-8-14(18)11-16/h4-7,14,17-18H,2,8-11H2
InChIKeyYZCLNZCCRVONIP-UHFFFAOYSA-N
XLogP0.63
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 60817460
[4-(hydroxymethyl)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261496
[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964038
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 66484039
[4-(3-cyclopentylprop-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338966
[4-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799384
(3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 106673086
[4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882900
(4-aminophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916792
(2,6-dimethylpiperidin-1-yl)-[4-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 60816372
[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102963953
(4-ethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261765

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 55132342) is [4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is O=C(c1ccc(C#CCCO)cc1)N1CCC(O)C1.
What is the InChIKey of [4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is YZCLNZCCRVONIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-10-2-1-3-12-4-6-13(7-5-12)15(19)16-9-8-14(18)11-16/h4-7,14,17-18H,2,8-11H2.
What are the key properties of [4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
[4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 259.31 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 55132342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).