3-methyl-5-[4-[(2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-1-yl]butylidene]furan-2-one

C18H23NO4 — CID 129317135

IUPAC3-methyl-5-[4-[(2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-1-yl]butylidene]furan-2-one
SMILESCC1=CC(=CCCCN2CCC[C@@H]2[C@@H]2C=C(C)C(=O)O2)OC1=O
InChIInChI=1S/C18H23NO4/c1-12-10-14(22-17(12)20)6-3-4-8-19-9-5-7-15(19)16-11-13(2)18(21)23-16/h6,10-11,15-16H,3-5,7-9H2,1-2H3/t15-,16+/m1/s1
InChIKeyHSICZNIIIPFAAO-CVEARBPZSA-N
MW317.39 g/mol
LogP2.49
Rot. Bonds5

About 3-methyl-5-[4-[(2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-1-yl]butylidene]furan-2-one

3-methyl-5-[4-[(2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-1-yl]butylidene]furan-2-one (PubChem CID 129317135) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-methyl-5-[4-[(2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-1-yl]butylidene]furan-2-one.

Molecular Properties

Compound Name3-methyl-5-[4-[(2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-1-yl]butylidene]furan-2-one
PubChem CID129317135
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name3-methyl-5-[4-[(2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-1-yl]butylidene]furan-2-one
SMILESCC1=CC(=CCCCN2CCC[C@@H]2[C@@H]2C=C(C)C(=O)O2)OC1=O
InChIInChI=1S/C18H23NO4/c1-12-10-14(22-17(12)20)6-3-4-8-19-9-5-7-15(19)16-11-13(2)18(21)23-16/h6,10-11,15-16H,3-5,7-9H2,1-2H3/t15-,16+/m1/s1
InChIKeyHSICZNIIIPFAAO-CVEARBPZSA-N
XLogP2.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[(2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-1-yl]butylidene]furan-2-one?
The IUPAC name of 3-methyl-5-[4-[(2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-1-yl]butylidene]furan-2-one (CID 129317135) is 3-methyl-5-[4-[(2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-1-yl]butylidene]furan-2-one.
What is the SMILES notation for 3-methyl-5-[4-[(2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-1-yl]butylidene]furan-2-one?
The canonical SMILES for 3-methyl-5-[4-[(2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-1-yl]butylidene]furan-2-one is CC1=CC(=CCCCN2CCC[C@@H]2[C@@H]2C=C(C)C(=O)O2)OC1=O.
What is the InChIKey of 3-methyl-5-[4-[(2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-1-yl]butylidene]furan-2-one?
The InChIKey is HSICZNIIIPFAAO-CVEARBPZSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12-10-14(22-17(12)20)6-3-4-8-19-9-5-7-15(19)16-11-13(2)18(21)23-16/h6,10-11,15-16H,3-5,7-9H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 3-methyl-5-[4-[(2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-1-yl]butylidene]furan-2-one?
3-methyl-5-[4-[(2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-1-yl]butylidene]furan-2-one has a molecular weight of 317.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-[(2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-1-yl]butylidene]furan-2-one is sourced from PubChem (CID 129317135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).