1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one

C14H20N2O — CID 58032898

IUPAC1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one
SMILESCN1CC[C@@H](CC(=O)CCc2ccccn2)C1
InChIInChI=1S/C14H20N2O/c1-16-9-7-12(11-16)10-14(17)6-5-13-4-2-3-8-15-13/h2-4,8,12H,5-7,9-11H2,1H3/t12-/m0/s1
InChIKeyMZRNRCHQSNEMKU-LBPRGKRZSA-N
MW232.33 g/mol
LogP1.93
Rot. Bonds5

About 1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one

1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one (PubChem CID 58032898) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one.

Molecular Properties

Compound Name1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one
PubChem CID58032898
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one
SMILESCN1CC[C@@H](CC(=O)CCc2ccccn2)C1
InChIInChI=1S/C14H20N2O/c1-16-9-7-12(11-16)10-14(17)6-5-13-4-2-3-8-15-13/h2-4,8,12H,5-7,9-11H2,1H3/t12-/m0/s1
InChIKeyMZRNRCHQSNEMKU-LBPRGKRZSA-N
XLogP1.93
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexyl-4-pyridin-2-ylbutan-2-one
CID 105089148
N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-pyridin-2-ylpropanamide
CID 45214329
1,4-dipyridin-2-ylbutan-2-one
CID 105108067
1-(1-methylpyrazol-4-yl)-5-pyridin-2-ylpentan-3-one
CID 103023920
1-[3-(methylamino)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 81466575
5-methyl-1-pyridin-2-yloctan-3-one
CID 105091398
1-(2-pyridin-2-ylethyl)piperidine-3,4,5-triol
CID 157038979
7-methyl-1-pyridin-2-yloctan-3-one
CID 105125665
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one
CID 112534839
2-[(1-methylpiperidin-4-yl)amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 143176576
N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 63274981

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one?
The IUPAC name of 1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one (CID 58032898) is 1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one.
What is the SMILES notation for 1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one?
The canonical SMILES for 1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one is CN1CC[C@@H](CC(=O)CCc2ccccn2)C1.
What is the InChIKey of 1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one?
The InChIKey is MZRNRCHQSNEMKU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O/c1-16-9-7-12(11-16)10-14(17)6-5-13-4-2-3-8-15-13/h2-4,8,12H,5-7,9-11H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one?
1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one has a molecular weight of 232.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one is sourced from PubChem (CID 58032898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).