prop-2-enyl 3-[4-[(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)methyl]triazol-1-yl]propanoate

C16H22N4O4 — CID 163902809

IUPACprop-2-enyl 3-[4-[(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)methyl]triazol-1-yl]propanoate
SMILESC=CCOC(=O)CCn1cc(CN2C(=O)CC(C(C)C)C2=O)nn1
InChIInChI=1S/C16H22N4O4/c1-4-7-24-15(22)5-6-19-9-12(17-18-19)10-20-14(21)8-13(11(2)3)16(20)23/h4,9,11,13H,1,5-8,10H2,2-3H3
InChIKeyQLIMNJWLFDHZDA-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.93
Rot. Bonds8

About prop-2-enyl 3-[4-[(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)methyl]triazol-1-yl]propanoate

prop-2-enyl 3-[4-[(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)methyl]triazol-1-yl]propanoate (PubChem CID 163902809) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is prop-2-enyl 3-[4-[(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)methyl]triazol-1-yl]propanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[4-[(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)methyl]triazol-1-yl]propanoate
PubChem CID163902809
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Nameprop-2-enyl 3-[4-[(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)methyl]triazol-1-yl]propanoate
SMILESC=CCOC(=O)CCn1cc(CN2C(=O)CC(C(C)C)C2=O)nn1
InChIInChI=1S/C16H22N4O4/c1-4-7-24-15(22)5-6-19-9-12(17-18-19)10-20-14(21)8-13(11(2)3)16(20)23/h4,9,11,13H,1,5-8,10H2,2-3H3
InChIKeyQLIMNJWLFDHZDA-UHFFFAOYSA-N
XLogP0.93
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[4-[(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)methyl]triazol-1-yl]propanoate?
The IUPAC name of prop-2-enyl 3-[4-[(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)methyl]triazol-1-yl]propanoate (CID 163902809) is prop-2-enyl 3-[4-[(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)methyl]triazol-1-yl]propanoate.
What is the SMILES notation for prop-2-enyl 3-[4-[(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)methyl]triazol-1-yl]propanoate?
The canonical SMILES for prop-2-enyl 3-[4-[(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)methyl]triazol-1-yl]propanoate is C=CCOC(=O)CCn1cc(CN2C(=O)CC(C(C)C)C2=O)nn1.
What is the InChIKey of prop-2-enyl 3-[4-[(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)methyl]triazol-1-yl]propanoate?
The InChIKey is QLIMNJWLFDHZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-4-7-24-15(22)5-6-19-9-12(17-18-19)10-20-14(21)8-13(11(2)3)16(20)23/h4,9,11,13H,1,5-8,10H2,2-3H3.
What are the key properties of prop-2-enyl 3-[4-[(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)methyl]triazol-1-yl]propanoate?
prop-2-enyl 3-[4-[(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)methyl]triazol-1-yl]propanoate has a molecular weight of 334.38 g/mol, XLogP of 0.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[4-[(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)methyl]triazol-1-yl]propanoate is sourced from PubChem (CID 163902809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).