(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one

C15H19NO2 — CID 113253546

IUPAC(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1/C=C/C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C15H19NO2/c1-12-5-3-4-6-13(12)7-8-14(17)16-10-9-15(2,18)11-16/h3-8,18H,9-11H2,1-2H3/b8-7+
InChIKeyFFJJTZNCSQVAEB-BQYQJAHWSA-N
MW245.32 g/mol
LogP1.99
Rot. Bonds2

About (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one

(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one (PubChem CID 113253546) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
PubChem CID113253546
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1/C=C/C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C15H19NO2/c1-12-5-3-4-6-13(12)7-8-14(17)16-10-9-15(2,18)11-16/h3-8,18H,9-11H2,1-2H3/b8-7+
InChIKeyFFJJTZNCSQVAEB-BQYQJAHWSA-N
XLogP1.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80706744
(E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 115874518
ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 144503557
3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
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(3R)-1-[(Z)-3-(2-fluorophenyl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 129407779
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfanylprop-2-en-1-one
CID 131245261
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 103730603
(E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9255234
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 126781123
1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one
CID 103745642
(E)-3-(2-methylphenyl)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 122341331
(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
CID 9298823

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one (CID 113253546) is (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one is Cc1ccccc1/C=C/C(=O)N1CCC(C)(O)C1.
What is the InChIKey of (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one?
The InChIKey is FFJJTZNCSQVAEB-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H19NO2/c1-12-5-3-4-6-13(12)7-8-14(17)16-10-9-15(2,18)11-16/h3-8,18H,9-11H2,1-2H3/b8-7+.
What are the key properties of (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one?
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 245.32 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 113253546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).