4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one

C13H15NO4 — CID 142739744

IUPAC4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/N2CCCC2)c(=O)o1
InChIInChI=1S/C13H15NO4/c1-9-8-11(16)12(13(17)18-9)10(15)4-7-14-5-2-3-6-14/h4,7-8,16H,2-3,5-6H2,1H3/b7-4+
InChIKeySHPBKXKKZIRDMO-QPJJXVBHSA-N
MW249.27 g/mol
LogP1.45
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one (PubChem CID 142739744) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one
PubChem CID142739744
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/N2CCCC2)c(=O)o1
InChIInChI=1S/C13H15NO4/c1-9-8-11(16)12(13(17)18-9)10(15)4-7-14-5-2-3-6-14/h4,7-8,16H,2-3,5-6H2,1H3/b7-4+
InChIKeySHPBKXKKZIRDMO-QPJJXVBHSA-N
XLogP1.45
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-6-methyl-3-[(Z)-3-piperidin-1-ylprop-2-enoyl]pyran-2-one
CID 136837053
3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135500466
4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135789481
ethane;4-hydroxy-6-methyl-3-[(2E,4E)-5-phenylpenta-2,4-dienoyl]pyran-2-one
CID 143583119
4-hydroxy-6-methyl-3-[(E)-4-methylhex-2-enoyl]pyran-2-one
CID 146342520
4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
CID 136647119
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405989
3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666
ethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one
CID 142809355
4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one
CID 136651970
2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 135677179
3-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405991

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one (CID 142739744) is 4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C/N2CCCC2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one?
The InChIKey is SHPBKXKKZIRDMO-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9-8-11(16)12(13(17)18-9)10(15)4-7-14-5-2-3-6-14/h4,7-8,16H,2-3,5-6H2,1H3/b7-4+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one has a molecular weight of 249.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enoyl]pyran-2-one is sourced from PubChem (CID 142739744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).