2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one

C13H17NO3 — CID 83841846

IUPAC2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one
SMILESCOc1ccc(CC2NCCC2=O)cc1OC
InChIInChI=1S/C13H17NO3/c1-16-12-4-3-9(8-13(12)17-2)7-10-11(15)5-6-14-10/h3-4,8,10,14H,5-7H2,1-2H3
InChIKeyWPLPOYSIPQHUOJ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.18
Rot. Bonds4

About 2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one

2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one (PubChem CID 83841846) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one
PubChem CID83841846
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one
SMILESCOc1ccc(CC2NCCC2=O)cc1OC
InChIInChI=1S/C13H17NO3/c1-16-12-4-3-9(8-13(12)17-2)7-10-11(15)5-6-14-10/h3-4,8,10,14H,5-7H2,1-2H3
InChIKeyWPLPOYSIPQHUOJ-UHFFFAOYSA-N
XLogP1.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol
CID 12737280
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6919090
1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 171352699
6-[(3,4-dimethoxyphenyl)methyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 22643361
5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 2752280
2-[(4-bromophenyl)methyl]pyrrolidin-3-one
CID 83843927
(1S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 10969027
1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12934313
[2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate
CID 53348424
6-cyclohexyl-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 10716225
8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 67840831

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one (CID 83841846) is 2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one is COc1ccc(CC2NCCC2=O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one?
The InChIKey is WPLPOYSIPQHUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-16-12-4-3-9(8-13(12)17-2)7-10-11(15)5-6-14-10/h3-4,8,10,14H,5-7H2,1-2H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one?
2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one has a molecular weight of 235.28 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one is sourced from PubChem (CID 83841846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).