1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde

C14H17NO4 — CID 74552344

IUPAC1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde
SMILESCOc1ccc(C(=O)N2CCCC2C=O)cc1OC
InChIInChI=1S/C14H17NO4/c1-18-12-6-5-10(8-13(12)19-2)14(17)15-7-3-4-11(15)9-16/h5-6,8-9,11H,3-4,7H2,1-2H3
InChIKeyLEGAJPQXXRYDRX-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.51
Rot. Bonds4

About 1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde

1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde (PubChem CID 74552344) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde
PubChem CID74552344
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde
SMILESCOc1ccc(C(=O)N2CCCC2C=O)cc1OC
InChIInChI=1S/C14H17NO4/c1-18-12-6-5-10(8-13(12)19-2)14(17)15-7-3-4-11(15)9-16/h5-6,8-9,11H,3-4,7H2,1-2H3
InChIKeyLEGAJPQXXRYDRX-UHFFFAOYSA-N
XLogP1.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63393532
(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61137975
(3,4-dimethoxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856046
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
(3,4-dimethoxyphenyl)-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 53193381
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(difluoromethoxy)-4-methoxyphenyl]methanone;hydrochloride
CID 119632145
(3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79726071
(4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110473392
(3-methoxy-4-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484301

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde (CID 74552344) is 1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde is COc1ccc(C(=O)N2CCCC2C=O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde?
The InChIKey is LEGAJPQXXRYDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-18-12-6-5-10(8-13(12)19-2)14(17)15-7-3-4-11(15)9-16/h5-6,8-9,11H,3-4,7H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde?
1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde has a molecular weight of 263.29 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 74552344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).