methyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate

C19H21N3O5 — CID 166612276

IUPACmethyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CC2CCN(C(=O)Cc3cc(=O)[nH][nH]c3=O)C2)cc1
InChIInChI=1S/C19H21N3O5/c1-27-19(26)14-4-2-12(3-5-14)8-13-6-7-22(11-13)17(24)10-15-9-16(23)20-21-18(15)25/h2-5,9,13H,6-8,10-11H2,1H3,(H,20,23)(H,21,25)
InChIKeyATHSNSWCYLSBNI-UHFFFAOYSA-N
MW371.39 g/mol
LogP0.48
Rot. Bonds5

About methyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate

methyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate (PubChem CID 166612276) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate
PubChem CID166612276
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Namemethyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CC2CCN(C(=O)Cc3cc(=O)[nH][nH]c3=O)C2)cc1
InChIInChI=1S/C19H21N3O5/c1-27-19(26)14-4-2-12(3-5-14)8-13-6-7-22(11-13)17(24)10-15-9-16(23)20-21-18(15)25/h2-5,9,13H,6-8,10-11H2,1H3,(H,20,23)(H,21,25)
InChIKeyATHSNSWCYLSBNI-UHFFFAOYSA-N
XLogP0.48
TPSA112.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate
CID 91320640
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72891430
4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56910343
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 136526783
4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide
CID 64597300
[(3S)-3-[(4-methoxycarbonylphenyl)methyl]piperidin-1-yl]-methylborinic acid
CID 171461160
methyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate
CID 137455973
4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95866884
methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate
CID 167311588
4-[[1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70764751
4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95889323
2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 166622977

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate (CID 166612276) is methyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate is COC(=O)c1ccc(CC2CCN(C(=O)Cc3cc(=O)[nH][nH]c3=O)C2)cc1.
What is the InChIKey of methyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate?
The InChIKey is ATHSNSWCYLSBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-27-19(26)14-4-2-12(3-5-14)8-13-6-7-22(11-13)17(24)10-15-9-16(23)20-21-18(15)25/h2-5,9,13H,6-8,10-11H2,1H3,(H,20,23)(H,21,25).
What are the key properties of methyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate?
methyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate has a molecular weight of 371.39 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 166612276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).