1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one

C13H18N2O2 — CID 74581521

IUPAC1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESO=C(CCc1ccncc1)N1CCCC1CO
InChIInChI=1S/C13H18N2O2/c16-10-12-2-1-9-15(12)13(17)4-3-11-5-7-14-8-6-11/h5-8,12,16H,1-4,9-10H2
InChIKeyAETCMNDHOZXPIU-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.00
Rot. Bonds4

About 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 74581521) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID74581521
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESO=C(CCc1ccncc1)N1CCCC1CO
InChIInChI=1S/C13H18N2O2/c16-10-12-2-1-9-15(12)13(17)4-3-11-5-7-14-8-6-11/h5-8,12,16H,1-4,9-10H2
InChIKeyAETCMNDHOZXPIU-UHFFFAOYSA-N
XLogP1.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66261236
1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95300977
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 79030516
1-[(2R)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 125167922
1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124996955
1-(3-pyridin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 110835597
3-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409448
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 124574584
3-(3-chloro-4-methylphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66261683
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 66262478
2-ethoxy-1-[(2R)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]ethanone
CID 125006542
3-phenoxy-1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]propan-1-one
CID 124959275

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one (CID 74581521) is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one is O=C(CCc1ccncc1)N1CCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is AETCMNDHOZXPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-10-12-2-1-9-15(12)13(17)4-3-11-5-7-14-8-6-11/h5-8,12,16H,1-4,9-10H2.
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one?
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 234.30 g/mol, XLogP of 1.00, 4 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-4-ylpropan-1-one is sourced from PubChem (CID 74581521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).