3-[1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]but-3-en-2-one

C16H21NO3 — CID 123675644

IUPAC3-[1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]but-3-en-2-one
SMILESC=C(C(C)=O)C1CN(Cc2ccccc2)C(CO)C1O
InChIInChI=1S/C16H21NO3/c1-11(12(2)19)14-9-17(15(10-18)16(14)20)8-13-6-4-3-5-7-13/h3-7,14-16,18,20H,1,8-10H2,2H3
InChIKeySVRARTBNKFZKFB-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.99
Rot. Bonds5

About 3-[1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]but-3-en-2-one

3-[1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]but-3-en-2-one (PubChem CID 123675644) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name3-[1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]but-3-en-2-one
PubChem CID123675644
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]but-3-en-2-one
SMILESC=C(C(C)=O)C1CN(Cc2ccccc2)C(CO)C1O
InChIInChI=1S/C16H21NO3/c1-11(12(2)19)14-9-17(15(10-18)16(14)20)8-13-6-4-3-5-7-13/h3-7,14-16,18,20H,1,8-10H2,2H3
InChIKeySVRARTBNKFZKFB-UHFFFAOYSA-N
XLogP0.99
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-1-benzyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 10131235
(2R,3S,4S,5S)-1-benzyl-2-(hydroxymethyl)-5-methoxypiperidine-3,4-diol
CID 10518569
(3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
CID 45101725
2-(hydroxymethyl)-1-[(4-phenylphenyl)methyl]piperidine-3,4,5-triol
CID 12852784
(2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol
CID 51050399
(3-benzyl-3-azabicyclo[3.1.0]hexan-2-yl)methanol;ethanol
CID 67789671
1-(1-benzyl-3-phenylazetidin-2-yl)ethanone
CID 86209046
2-(hydroxymethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperidine-3,4,5-triol
CID 72966586
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol
CID 90944438
(2R,3S)-1-benzyl-2-(hydroxymethyl)pyrrolidin-3-ol
CID 10998222
N-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide
CID 58612314
[(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate
CID 102072747

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]but-3-en-2-one?
The IUPAC name of 3-[1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]but-3-en-2-one (CID 123675644) is 3-[1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]but-3-en-2-one.
What is the SMILES notation for 3-[1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]but-3-en-2-one?
The canonical SMILES for 3-[1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]but-3-en-2-one is C=C(C(C)=O)C1CN(Cc2ccccc2)C(CO)C1O.
What is the InChIKey of 3-[1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]but-3-en-2-one?
The InChIKey is SVRARTBNKFZKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(12(2)19)14-9-17(15(10-18)16(14)20)8-13-6-4-3-5-7-13/h3-7,14-16,18,20H,1,8-10H2,2H3.
What are the key properties of 3-[1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]but-3-en-2-one?
3-[1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]but-3-en-2-one has a molecular weight of 275.35 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]but-3-en-2-one is sourced from PubChem (CID 123675644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).