4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one

C16H23NO3 — CID 83981248

IUPAC4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one
SMILESCOc1ccc(N2CCC(CCC(C)=O)C2)cc1OC
InChIInChI=1S/C16H23NO3/c1-12(18)4-5-13-8-9-17(11-13)14-6-7-15(19-2)16(10-14)20-3/h6-7,10,13H,4-5,8-9,11H2,1-3H3
InChIKeyIIZQXAWVPSCZHP-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.90
Rot. Bonds6

About 4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one

4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one (PubChem CID 83981248) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one.

Molecular Properties

Compound Name4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one
PubChem CID83981248
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one
SMILESCOc1ccc(N2CCC(CCC(C)=O)C2)cc1OC
InChIInChI=1S/C16H23NO3/c1-12(18)4-5-13-8-9-17(11-13)14-6-7-15(19-2)16(10-14)20-3/h6-7,10,13H,4-5,8-9,11H2,1-3H3
InChIKeyIIZQXAWVPSCZHP-UHFFFAOYSA-N
XLogP2.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981210
4-[1-(4-bromophenyl)pyrrolidin-3-yl]butan-2-one
CID 83981735
4-amino-1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 150618822
methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981204
3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981305
3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981160
ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981205
methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981606
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 51126349
1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 82537806
3,4-dimethoxy-N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110640456
4-benzyl-1-(3,4-dimethoxyphenyl)piperidine
CID 110452584

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one?
The IUPAC name of 4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one (CID 83981248) is 4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one.
What is the SMILES notation for 4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one?
The canonical SMILES for 4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one is COc1ccc(N2CCC(CCC(C)=O)C2)cc1OC.
What is the InChIKey of 4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one?
The InChIKey is IIZQXAWVPSCZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(18)4-5-13-8-9-17(11-13)14-6-7-15(19-2)16(10-14)20-3/h6-7,10,13H,4-5,8-9,11H2,1-3H3.
What are the key properties of 4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one?
4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one has a molecular weight of 277.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one is sourced from PubChem (CID 83981248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).