1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid

C18H22N2O4 — CID 27818551

IUPAC1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
SMILESCCc1ccccc1N1C(=O)C[C@H](N2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C18H22N2O4/c1-2-12-5-3-4-6-14(12)20-16(21)11-15(17(20)22)19-9-7-13(8-10-19)18(23)24/h3-6,13,15H,2,7-11H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyVUYBDNWHZBMWMB-HNNXBMFYSA-N
MW330.38 g/mol
LogP1.68
Rot. Bonds4

About 1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid

1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid (PubChem CID 27818551) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
PubChem CID27818551
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
SMILESCCc1ccccc1N1C(=O)C[C@H](N2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C18H22N2O4/c1-2-12-5-3-4-6-14(12)20-16(21)11-15(17(20)22)19-9-7-13(8-10-19)18(23)24/h3-6,13,15H,2,7-11H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyVUYBDNWHZBMWMB-HNNXBMFYSA-N
XLogP1.68
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17198291
1-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 6471615
1-[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 16583901
1-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride
CID 163326031
1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2942972
ethyl 1-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17190530
ethyl (3R)-1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124832505
1-[(3R)-1-(4-carboxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 871176
1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2059465
3-(2,3-dihydroindol-1-yl)-1-(2-ethylphenyl)pyrrolidine-2,5-dione
CID 3152006
1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 1041753
1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2858496

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid (CID 27818551) is 1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid is CCc1ccccc1N1C(=O)C[C@H](N2CCC(C(=O)O)CC2)C1=O.
What is the InChIKey of 1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The InChIKey is VUYBDNWHZBMWMB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-12-5-3-4-6-14(12)20-16(21)11-15(17(20)22)19-9-7-13(8-10-19)18(23)24/h3-6,13,15H,2,7-11H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 27818551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).