methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate

C20H21NO4 — CID 51318465

IUPACmethyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCC2c2cccc(OC)c2)cc1
InChIInChI=1S/C20H21NO4/c1-24-17-6-3-5-16(13-17)18-7-4-12-21(18)19(22)14-8-10-15(11-9-14)20(23)25-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3
InChIKeyQPISQCYOVAIHCW-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.46
Rot. Bonds4

About methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate

methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate (PubChem CID 51318465) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
PubChem CID51318465
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCC2c2cccc(OC)c2)cc1
InChIInChI=1S/C20H21NO4/c1-24-17-6-3-5-16(13-17)18-7-4-12-21(18)19(22)14-8-10-15(11-9-14)20(23)25-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3
InChIKeyQPISQCYOVAIHCW-UHFFFAOYSA-N
XLogP3.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 42934876
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46700033
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
N-methoxy-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 46699988
methyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 51320524
(2-methoxyphenyl)-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 78834014
furan-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 60716835
(2-iodophenyl)-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51929591
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 42202447
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
(3-chloro-4-pyrrolidin-1-ylphenyl)-[2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 131949881

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate (CID 51318465) is methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCCC2c2cccc(OC)c2)cc1.
What is the InChIKey of methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate?
The InChIKey is QPISQCYOVAIHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-24-17-6-3-5-16(13-17)18-7-4-12-21(18)19(22)14-8-10-15(11-9-14)20(23)25-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3.
What are the key properties of methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate?
methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate has a molecular weight of 339.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 51318465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).