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

C13H16N2O2 — CID 61411290

IUPAC1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccnc1)N1CCCC1CO
InChIInChI=1S/C13H16N2O2/c16-10-12-4-2-8-15(12)13(17)6-5-11-3-1-7-14-9-11/h1,3,5-7,9,12,16H,2,4,8,10H2
InChIKeyRHRSAMDKEODGGC-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.08
Rot. Bonds3

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

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 61411290) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID61411290
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccnc1)N1CCCC1CO
InChIInChI=1S/C13H16N2O2/c16-10-12-4-2-8-15(12)13(17)6-5-11-3-1-7-14-9-11/h1,3,5-7,9,12,16H,2,4,8,10H2
InChIKeyRHRSAMDKEODGGC-UHFFFAOYSA-N
XLogP1.08
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-pyridin-3-ylprop-2-enoyl)piperidin-2-yl]propanoic acid
CID 76937492
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 79029144
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 79030214
3-(4-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79030316
3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79028917
(E)-1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 55064849
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 79029012
(E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 95380663
3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029011
(E)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 81218755
2-methyl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 106741747

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one (CID 61411290) is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one is O=C(C=Cc1cccnc1)N1CCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is RHRSAMDKEODGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-10-12-4-2-8-15(12)13(17)6-5-11-3-1-7-14-9-11/h1,3,5-7,9,12,16H,2,4,8,10H2.
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 232.28 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 61411290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).