1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one

C15H19NO2 — CID 86251212

IUPAC1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
SMILESCC(=CC(=O)N1CCCC1CO)c1ccccc1
InChIInChI=1S/C15H19NO2/c1-12(13-6-3-2-4-7-13)10-15(18)16-9-5-8-14(16)11-17/h2-4,6-7,10,14,17H,5,8-9,11H2,1H3
InChIKeyGTEKTSDWYBDPNM-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.07
Rot. Bonds3

About 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one (PubChem CID 86251212) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
PubChem CID86251212
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
SMILESCC(=CC(=O)N1CCCC1CO)c1ccccc1
InChIInChI=1S/C15H19NO2/c1-12(13-6-3-2-4-7-13)10-15(18)16-9-5-8-14(16)11-17/h2-4,6-7,10,14,17H,5,8-9,11H2,1H3
InChIKeyGTEKTSDWYBDPNM-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-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

(Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 99698505
(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 167906141
(Z)-1-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-phenylbut-2-en-1-one
CID 95980449
(E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one
CID 132969354
(E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 110305827
(E)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 110305890
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
N-[1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 66260521
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 79029144
3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 126789943
(Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one
CID 69356627

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one (CID 86251212) is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one is CC(=CC(=O)N1CCCC1CO)c1ccccc1.
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one?
The InChIKey is GTEKTSDWYBDPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-12(13-6-3-2-4-7-13)10-15(18)16-9-5-8-14(16)11-17/h2-4,6-7,10,14,17H,5,8-9,11H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one?
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one has a molecular weight of 245.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one is sourced from PubChem (CID 86251212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).