(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one

C14H17NO3 — CID 106671500

IUPAC(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CC(O)C(O)C2)cc1
InChIInChI=1S/C14H17NO3/c1-10-2-4-11(5-3-10)6-7-14(18)15-8-12(16)13(17)9-15/h2-7,12-13,16-17H,8-9H2,1H3/b7-6+
InChIKeyZTWCXOPFRYOUTK-VOTSOKGWSA-N
MW247.29 g/mol
LogP0.57
Rot. Bonds2

About (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 106671500) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID106671500
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CC(O)C(O)C2)cc1
InChIInChI=1S/C14H17NO3/c1-10-2-4-11(5-3-10)6-7-14(18)15-8-12(16)13(17)9-15/h2-7,12-13,16-17H,8-9H2,1H3/b7-6+
InChIKeyZTWCXOPFRYOUTK-VOTSOKGWSA-N
XLogP0.57
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.57
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

1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 79029758
(E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 82365922
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
(E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 107217578
1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 76982559
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 134026519
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 76952496
4-hydroxy-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43171339
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 868669

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one (CID 106671500) is (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CC(O)C(O)C2)cc1.
What is the InChIKey of (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is ZTWCXOPFRYOUTK-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-2-4-11(5-3-10)6-7-14(18)15-8-12(16)13(17)9-15/h2-7,12-13,16-17H,8-9H2,1H3/b7-6+.
What are the key properties of (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 247.29 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 106671500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).