3-but-2-enyl-4-[hydroxy(oxan-2-yl)methyl]-1-methylpyrrolidin-2-one

C15H25NO3 — CID 70622563

IUPAC3-but-2-enyl-4-[hydroxy(oxan-2-yl)methyl]-1-methylpyrrolidin-2-one
SMILESCC=CCC1C(=O)N(C)CC1C(O)C1CCCCO1
InChIInChI=1S/C15H25NO3/c1-3-4-7-11-12(10-16(2)15(11)18)14(17)13-8-5-6-9-19-13/h3-4,11-14,17H,5-10H2,1-2H3
InChIKeyPHVRANNFJULJHK-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.59
Rot. Bonds4

About 3-but-2-enyl-4-[hydroxy(oxan-2-yl)methyl]-1-methylpyrrolidin-2-one

3-but-2-enyl-4-[hydroxy(oxan-2-yl)methyl]-1-methylpyrrolidin-2-one (PubChem CID 70622563) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-but-2-enyl-4-[hydroxy(oxan-2-yl)methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-but-2-enyl-4-[hydroxy(oxan-2-yl)methyl]-1-methylpyrrolidin-2-one
PubChem CID70622563
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name3-but-2-enyl-4-[hydroxy(oxan-2-yl)methyl]-1-methylpyrrolidin-2-one
SMILESCC=CCC1C(=O)N(C)CC1C(O)C1CCCCO1
InChIInChI=1S/C15H25NO3/c1-3-4-7-11-12(10-16(2)15(11)18)14(17)13-8-5-6-9-19-13/h3-4,11-14,17H,5-10H2,1-2H3
InChIKeyPHVRANNFJULJHK-UHFFFAOYSA-N
XLogP1.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-but-2-enyl-4-[hydroxy(oxan-2-yl)methyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-but-2-enyl-4-[hydroxy(oxan-2-yl)methyl]-1-methylpyrrolidin-2-one (CID 70622563) is 3-but-2-enyl-4-[hydroxy(oxan-2-yl)methyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-but-2-enyl-4-[hydroxy(oxan-2-yl)methyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-but-2-enyl-4-[hydroxy(oxan-2-yl)methyl]-1-methylpyrrolidin-2-one is CC=CCC1C(=O)N(C)CC1C(O)C1CCCCO1.
What is the InChIKey of 3-but-2-enyl-4-[hydroxy(oxan-2-yl)methyl]-1-methylpyrrolidin-2-one?
The InChIKey is PHVRANNFJULJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-3-4-7-11-12(10-16(2)15(11)18)14(17)13-8-5-6-9-19-13/h3-4,11-14,17H,5-10H2,1-2H3.
What are the key properties of 3-but-2-enyl-4-[hydroxy(oxan-2-yl)methyl]-1-methylpyrrolidin-2-one?
3-but-2-enyl-4-[hydroxy(oxan-2-yl)methyl]-1-methylpyrrolidin-2-one has a molecular weight of 267.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-4-[hydroxy(oxan-2-yl)methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 70622563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).