(3S)-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpyrrolidin-2-one

C13H16N2O — CID 15473361

IUPAC(3S)-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpyrrolidin-2-one
SMILESC=CC[C@H]1CCN(c2cc(C)ccn2)C1=O
InChIInChI=1S/C13H16N2O/c1-3-4-11-6-8-15(13(11)16)12-9-10(2)5-7-14-12/h3,5,7,9,11H,1,4,6,8H2,2H3/t11-/m0/s1
InChIKeyIALAXBSQDSDWID-NSHDSACASA-N
MW216.28 g/mol
LogP2.32
Rot. Bonds3

About (3S)-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpyrrolidin-2-one

(3S)-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpyrrolidin-2-one (PubChem CID 15473361) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (3S)-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpyrrolidin-2-one
PubChem CID15473361
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(3S)-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpyrrolidin-2-one
SMILESC=CC[C@H]1CCN(c2cc(C)ccn2)C1=O
InChIInChI=1S/C13H16N2O/c1-3-4-11-6-8-15(13(11)16)12-9-10(2)5-7-14-12/h3,5,7,9,11H,1,4,6,8H2,2H3/t11-/m0/s1
InChIKeyIALAXBSQDSDWID-NSHDSACASA-N
XLogP2.32
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (3S)-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpyrrolidin-2-one (CID 15473361) is (3S)-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (3S)-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (3S)-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpyrrolidin-2-one is C=CC[C@H]1CCN(c2cc(C)ccn2)C1=O.
What is the InChIKey of (3S)-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpyrrolidin-2-one?
The InChIKey is IALAXBSQDSDWID-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-4-11-6-8-15(13(11)16)12-9-10(2)5-7-14-12/h3,5,7,9,11H,1,4,6,8H2,2H3/t11-/m0/s1.
What are the key properties of (3S)-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpyrrolidin-2-one?
(3S)-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpyrrolidin-2-one has a molecular weight of 216.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 15473361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).