(E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

C16H21NO2 — CID 13430534

IUPAC(E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCC(C)(O)C1CCCN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H21NO2/c1-16(2,19)14-9-6-12-17(14)15(18)11-10-13-7-4-3-5-8-13/h3-5,7-8,10-11,14,19H,6,9,12H2,1-2H3/b11-10+
InChIKeyCPMLWTDVKSEZNF-ZHACJKMWSA-N
MW259.35 g/mol
LogP2.46
Rot. Bonds3

About (E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 13430534) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID13430534
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCC(C)(O)C1CCCN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H21NO2/c1-16(2,19)14-9-6-12-17(14)15(18)11-10-13-7-4-3-5-8-13/h3-5,7-8,10-11,14,19H,6,9,12H2,1-2H3/b11-10+
InChIKeyCPMLWTDVKSEZNF-ZHACJKMWSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 4266846
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
(E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 110184789
(2R)-2-hydroxy-1-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 97330210
(E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide
CID 163029779
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862
(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 95270198
(2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide
CID 162941607
(E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide
CID 110007910
1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43355566
(E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110104334
(E)-1-[(5aS,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-3-phenylprop-2-en-1-one
CID 110124447

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (CID 13430534) is (E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is CC(C)(O)C1CCCN1C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is CPMLWTDVKSEZNF-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(2,19)14-9-6-12-17(14)15(18)11-10-13-7-4-3-5-8-13/h3-5,7-8,10-11,14,19H,6,9,12H2,1-2H3/b11-10+.
What are the key properties of (E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 13430534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).