methyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate

C18H23NO4 — CID 110661731

IUPACmethyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC1C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C18H23NO4/c1-12-6-7-14(11-13(12)2)18(22)15-5-4-10-19(15)16(20)8-9-17(21)23-3/h6-7,11,15H,4-5,8-10H2,1-3H3
InChIKeyGPXBQHFOIVMEEV-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.43
Rot. Bonds5

About methyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate

methyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 110661731) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate
PubChem CID110661731
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namemethyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC1C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C18H23NO4/c1-12-6-7-14(11-13(12)2)18(22)15-5-4-10-19(15)16(20)8-9-17(21)23-3/h6-7,11,15H,4-5,8-10H2,1-3H3
InChIKeyGPXBQHFOIVMEEV-UHFFFAOYSA-N
XLogP2.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110410411
N-butan-2-yl-2-(3,4-dimethylbenzoyl)pyrrolidine-1-carboxamide
CID 110607668
2-(3,4-dimethylbenzoyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 110607667
1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 110410975
1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110607731
N-tert-butyl-2-(4-methoxy-3-methylbenzoyl)pyrrolidine-1-carboxamide
CID 110661764
N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 110625844
(4-methoxy-3-methylphenyl)-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]methanone
CID 110661749
1-[4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110661755
(3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone
CID 110619542
(1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone
CID 110601798
tert-butyl N-[3-[(2S)-2-benzoylpyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 126819441

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate (CID 110661731) is methyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCCC1C(=O)c1ccc(C)c(C)c1.
What is the InChIKey of methyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate?
The InChIKey is GPXBQHFOIVMEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12-6-7-14(11-13(12)2)18(22)15-5-4-10-19(15)16(20)8-9-17(21)23-3/h6-7,11,15H,4-5,8-10H2,1-3H3.
What are the key properties of methyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate?
methyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 317.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110661731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).