2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid

C18H23NO5 — CID 120974677

IUPAC2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(C2CCCN2C(=O)C2CCC2C(=O)O)cc1OC
InChIInChI=1S/C18H23NO5/c1-23-15-8-5-11(10-16(15)24-2)14-4-3-9-19(14)17(20)12-6-7-13(12)18(21)22/h5,8,10,12-14H,3-4,6-7,9H2,1-2H3,(H,21,22)
InChIKeyFMVBJKHFEUWKGD-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.48
Rot. Bonds5

About 2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid

2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 120974677) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID120974677
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(C2CCCN2C(=O)C2CCC2C(=O)O)cc1OC
InChIInChI=1S/C18H23NO5/c1-23-15-8-5-11(10-16(15)24-2)14-4-3-9-19(14)17(20)12-6-7-13(12)18(21)22/h5,8,10,12-14H,3-4,6-7,9H2,1-2H3,(H,21,22)
InChIKeyFMVBJKHFEUWKGD-UHFFFAOYSA-N
XLogP2.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 42936298
5-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 125145135
[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587858
[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587857
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 56810913
[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 29357961
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,5-dimethylpyrrol-2-yl)methanone
CID 94618354
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
(3-chloro-4-hydroxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 42938983
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 120974677) is 2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid is COc1ccc(C2CCCN2C(=O)C2CCC2C(=O)O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is FMVBJKHFEUWKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-23-15-8-5-11(10-16(15)24-2)14-4-3-9-19(14)17(20)12-6-7-13(12)18(21)22/h5,8,10,12-14H,3-4,6-7,9H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid?
2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120974677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).