2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid

C20H27NO7 — CID 141018843

IUPAC2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid
SMILESCCC1CN(CCc2ccc(OC)c(OC)c2)C(=O)CC1C(C(=O)O)C(=O)O
InChIInChI=1S/C20H27NO7/c1-4-13-11-21(17(22)10-14(13)18(19(23)24)20(25)26)8-7-12-5-6-15(27-2)16(9-12)28-3/h5-6,9,13-14,18H,4,7-8,10-11H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyPEARTZIJOZCBJQ-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.91
Rot. Bonds9

About 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid

2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid (PubChem CID 141018843) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid.

Molecular Properties

Compound Name2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid
PubChem CID141018843
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Name2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid
SMILESCCC1CN(CCc2ccc(OC)c(OC)c2)C(=O)CC1C(C(=O)O)C(=O)O
InChIInChI=1S/C20H27NO7/c1-4-13-11-21(17(22)10-14(13)18(19(23)24)20(25)26)8-7-12-5-6-15(27-2)16(9-12)28-3/h5-6,9,13-14,18H,4,7-8,10-11H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyPEARTZIJOZCBJQ-UHFFFAOYSA-N
XLogP1.91
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
methyl 1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693183
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one
CID 168702309
1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20990714
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]-ethylamino]acetic acid
CID 119206525
4-(aminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one;hydrochloride
CID 52988220
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide
CID 100906462
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22679944
N-[(2S)-1-aminopropan-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 120505511
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 43008531

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid?
The IUPAC name of 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid (CID 141018843) is 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid.
What is the SMILES notation for 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid?
The canonical SMILES for 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid is CCC1CN(CCc2ccc(OC)c(OC)c2)C(=O)CC1C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid?
The InChIKey is PEARTZIJOZCBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO7/c1-4-13-11-21(17(22)10-14(13)18(19(23)24)20(25)26)8-7-12-5-6-15(27-2)16(9-12)28-3/h5-6,9,13-14,18H,4,7-8,10-11H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid?
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid has a molecular weight of 393.44 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid is sourced from PubChem (CID 141018843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).