3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid

C21H28N2O6 — CID 91953182

IUPAC3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid
SMILESCOc1ccc(C(CC(=O)O)CC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C21H28N2O6/c1-28-17-6-4-15(5-7-17)16(14-20(25)26)13-19(24)22-8-10-23(11-9-22)21(27)18-3-2-12-29-18/h4-7,16,18H,2-3,8-14H2,1H3,(H,25,26)
InChIKeyOACKHKVYIORWOU-UHFFFAOYSA-N
MW404.46 g/mol
LogP1.49
Rot. Bonds7

About 3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid

3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid (PubChem CID 91953182) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid
PubChem CID91953182
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid
SMILESCOc1ccc(C(CC(=O)O)CC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C21H28N2O6/c1-28-17-6-4-15(5-7-17)16(14-20(25)26)13-19(24)22-8-10-23(11-9-22)21(27)18-3-2-12-29-18/h4-7,16,18H,2-3,8-14H2,1H3,(H,25,26)
InChIKeyOACKHKVYIORWOU-UHFFFAOYSA-N
XLogP1.49
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid with MolForge

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Related Compounds

3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid
CID 91953222
N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3309593
2-(4-ethoxyphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 108536689
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
4-amino-3-methoxy-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 120586927
1-[3-(4-methoxyphenyl)pentanoyl]piperidine-4-carboxylic acid
CID 120684265
2-methoxy-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone
CID 94150662
N-[2-(4-methoxyphenoxy)ethyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
CID 113005371
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 110807177
N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300816
3,3-bis(4-methoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 110673887
(4-methoxyphenyl)-[1-(oxolane-2-carbonyl)piperidin-3-yl]methanone
CID 110394676

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid?
The IUPAC name of 3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid (CID 91953182) is 3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid is COc1ccc(C(CC(=O)O)CC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid?
The InChIKey is OACKHKVYIORWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-28-17-6-4-15(5-7-17)16(14-20(25)26)13-19(24)22-8-10-23(11-9-22)21(27)18-3-2-12-29-18/h4-7,16,18H,2-3,8-14H2,1H3,(H,25,26).
What are the key properties of 3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid?
3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid has a molecular weight of 404.46 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 91953182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).