1-[3-(3-hydroxypyrrolidin-3-yl)phenyl]prop-2-en-1-one

C13H15NO2 — CID 122456440

IUPAC1-[3-(3-hydroxypyrrolidin-3-yl)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cccc(C2(O)CCNC2)c1
InChIInChI=1S/C13H15NO2/c1-2-12(15)10-4-3-5-11(8-10)13(16)6-7-14-9-13/h2-5,8,14,16H,1,6-7,9H2
InChIKeyZJAHGJIQVQFSPS-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.24
Rot. Bonds3

About 1-[3-(3-hydroxypyrrolidin-3-yl)phenyl]prop-2-en-1-one

1-[3-(3-hydroxypyrrolidin-3-yl)phenyl]prop-2-en-1-one (PubChem CID 122456440) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-[3-(3-hydroxypyrrolidin-3-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(3-hydroxypyrrolidin-3-yl)phenyl]prop-2-en-1-one
PubChem CID122456440
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-[3-(3-hydroxypyrrolidin-3-yl)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cccc(C2(O)CCNC2)c1
InChIInChI=1S/C13H15NO2/c1-2-12(15)10-4-3-5-11(8-10)13(16)6-7-14-9-13/h2-5,8,14,16H,1,6-7,9H2
InChIKeyZJAHGJIQVQFSPS-UHFFFAOYSA-N
XLogP1.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-phenylpyrrolidin-3-ol;hydrochloride
CID 154574670
N-[3-(3-hydroxypiperidin-3-yl)phenyl]acetamide
CID 83896132
3-(1-hydroxycyclohexyl)benzamide
CID 175712607
methyl 3-(3-methylpyrrolidin-3-yl)benzoate
CID 117068564
1-[3-(dimethylamino)phenyl]prop-2-en-1-one
CID 19375664
(3S)-3-(4-chlorophenyl)pyrrolidin-3-ol
CID 92967135
methyl 3-(1-hydroxycyclopropyl)benzoate
CID 130756683
1-[3-(3-fluoropiperidin-3-yl)phenyl]ethanone
CID 105477579
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-ol
CID 55213394
3-[3-(2-methylpropyl)phenyl]piperidin-3-ol
CID 116542352
1-[3-(4-hydroxyoxan-4-yl)phenyl]ethanone
CID 105475536
3-(2-bromo-6-hydroxyphenyl)pyrrolidin-3-ol
CID 117103918

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-hydroxypyrrolidin-3-yl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[3-(3-hydroxypyrrolidin-3-yl)phenyl]prop-2-en-1-one (CID 122456440) is 1-[3-(3-hydroxypyrrolidin-3-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(3-hydroxypyrrolidin-3-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(3-hydroxypyrrolidin-3-yl)phenyl]prop-2-en-1-one is C=CC(=O)c1cccc(C2(O)CCNC2)c1.
What is the InChIKey of 1-[3-(3-hydroxypyrrolidin-3-yl)phenyl]prop-2-en-1-one?
The InChIKey is ZJAHGJIQVQFSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-12(15)10-4-3-5-11(8-10)13(16)6-7-14-9-13/h2-5,8,14,16H,1,6-7,9H2.
What are the key properties of 1-[3-(3-hydroxypyrrolidin-3-yl)phenyl]prop-2-en-1-one?
1-[3-(3-hydroxypyrrolidin-3-yl)phenyl]prop-2-en-1-one has a molecular weight of 217.27 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-hydroxypyrrolidin-3-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 122456440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).