methyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate

C21H21NO5 — CID 76650529

IUPACmethyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate
SMILESCOC(=O)c1cccc(COCC2CCC(=O)N2c2ccc(C=O)cc2)c1
InChIInChI=1S/C21H21NO5/c1-26-21(25)17-4-2-3-16(11-17)13-27-14-19-9-10-20(24)22(19)18-7-5-15(12-23)6-8-18/h2-8,11-12,19H,9-10,13-14H2,1H3
InChIKeyJYXSLRFTMQUOQY-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.00
Rot. Bonds7

About methyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate

methyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate (PubChem CID 76650529) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate
PubChem CID76650529
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namemethyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate
SMILESCOC(=O)c1cccc(COCC2CCC(=O)N2c2ccc(C=O)cc2)c1
InChIInChI=1S/C21H21NO5/c1-26-21(25)17-4-2-3-16(11-17)13-27-14-19-9-10-20(24)22(19)18-7-5-15(12-23)6-8-18/h2-8,11-12,19H,9-10,13-14H2,1H3
InChIKeyJYXSLRFTMQUOQY-UHFFFAOYSA-N
XLogP3.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid
CID 70667399
methyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
CID 70667388
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
2-[[1-(3-formylphenyl)-5-oxopyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde
CID 146464642
methyl 3-(2-piperidin-2-ylethoxymethyl)benzoate
CID 82353189
5-(hydroxymethyl)-1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrrolidin-2-one
CID 70667387
5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
CID 24821537
2-methyl-6-[[(2S)-5-oxo-1-phenylpyrrolidin-2-yl]methoxy]benzaldehyde
CID 134544893
methyl 3-[(2S)-2-[(5-ethyl-1,2-oxazol-3-yl)carbamoyl]-5-oxopyrrolidin-1-yl]benzoate
CID 163716092
methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate
CID 176845562
methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate
CID 42980004
methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate
CID 82353020

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate?
The IUPAC name of methyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate (CID 76650529) is methyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate?
The canonical SMILES for methyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate is COC(=O)c1cccc(COCC2CCC(=O)N2c2ccc(C=O)cc2)c1.
What is the InChIKey of methyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate?
The InChIKey is JYXSLRFTMQUOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-26-21(25)17-4-2-3-16(11-17)13-27-14-19-9-10-20(24)22(19)18-7-5-15(12-23)6-8-18/h2-8,11-12,19H,9-10,13-14H2,1H3.
What are the key properties of methyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate?
methyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate has a molecular weight of 367.40 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate is sourced from PubChem (CID 76650529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).