1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate

C17H20N2O4 — CID 4068506

IUPAC1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
SMILESCc1cccc(N2C(=O)CC([NH+]3CCC(C(=O)[O-])CC3)C2=O)c1
InChIInChI=1S/C17H20N2O4/c1-11-3-2-4-13(9-11)19-15(20)10-14(16(19)21)18-7-5-12(6-8-18)17(22)23/h2-4,9,12,14H,5-8,10H2,1H3,(H,22,23)
InChIKeyNBSFPYHMEXCTTR-UHFFFAOYSA-N
MW316.36 g/mol
LogP-1.33
Rot. Bonds3

About 1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate

1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate (PubChem CID 4068506) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
PubChem CID4068506
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
SMILESCc1cccc(N2C(=O)CC([NH+]3CCC(C(=O)[O-])CC3)C2=O)c1
InChIInChI=1S/C17H20N2O4/c1-11-3-2-4-13(9-11)19-15(20)10-14(16(19)21)18-7-5-12(6-8-18)17(22)23/h2-4,9,12,14H,5-8,10H2,1H3,(H,22,23)
InChIKeyNBSFPYHMEXCTTR-UHFFFAOYSA-N
XLogP-1.33
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-1.33
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

1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 2059464
(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6962996
(3R)-1-(3-methylphenyl)-3-[4-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 9499712
(3S)-1-(3-methylphenyl)-3-[4-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 8000632
(3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7376192
(3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 6988133
1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6925117
(3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7190918
(3R)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6959814
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6953255
1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 4743399

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate?
The IUPAC name of 1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate (CID 4068506) is 1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for 1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate is Cc1cccc(N2C(=O)CC([NH+]3CCC(C(=O)[O-])CC3)C2=O)c1.
What is the InChIKey of 1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate?
The InChIKey is NBSFPYHMEXCTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11-3-2-4-13(9-11)19-15(20)10-14(16(19)21)18-7-5-12(6-8-18)17(22)23/h2-4,9,12,14H,5-8,10H2,1H3,(H,22,23).
What are the key properties of 1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate?
1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate has a molecular weight of 316.36 g/mol, XLogP of -1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 4068506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).