bicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one

C25H27NO3 — CID 87967823

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one
SMILESC#Cc1ccccc1C1(C)CCN(CC2COC(C)(C)O2)C1=O.c1cc2ccc1-2
InChIInChI=1S/C19H23NO3.C6H4/c1-5-14-8-6-7-9-16(14)19(4)10-11-20(17(19)21)12-15-13-22-18(2,3)23-15;1-2-6-4-3-5(1)6/h1,6-9,15H,10-13H2,2-4H3;1-4H
InChIKeyHXBHPRXQZHUOOW-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.98
Rot. Bonds3

About bicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one

bicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one (PubChem CID 87967823) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one
PubChem CID87967823
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one
SMILESC#Cc1ccccc1C1(C)CCN(CC2COC(C)(C)O2)C1=O.c1cc2ccc1-2
InChIInChI=1S/C19H23NO3.C6H4/c1-5-14-8-6-7-9-16(14)19(4)10-11-20(17(19)21)12-15-13-22-18(2,3)23-15;1-2-6-4-3-5(1)6/h1,6-9,15H,10-13H2,2-4H3;1-4H
InChIKeyHXBHPRXQZHUOOW-UHFFFAOYSA-N
XLogP3.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one (CID 87967823) is bicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one is C#Cc1ccccc1C1(C)CCN(CC2COC(C)(C)O2)C1=O.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one?
The InChIKey is HXBHPRXQZHUOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3.C6H4/c1-5-14-8-6-7-9-16(14)19(4)10-11-20(17(19)21)12-15-13-22-18(2,3)23-15;1-2-6-4-3-5(1)6/h1,6-9,15H,10-13H2,2-4H3;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one?
bicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one has a molecular weight of 389.50 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-ethynylphenyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 87967823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).