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

C16H17ClN2O4 — CID 2059465

IUPAC1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN([C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)CC1
InChIInChI=1S/C16H17ClN2O4/c17-11-2-1-3-12(8-11)19-14(20)9-13(15(19)21)18-6-4-10(5-7-18)16(22)23/h1-3,8,10,13H,4-7,9H2,(H,22,23)/t13-/m0/s1
InChIKeyODCYARGJQGXETG-ZDUSSCGKSA-N
MW336.78 g/mol
LogP1.77
Rot. Bonds3

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

1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid (PubChem CID 2059465) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
PubChem CID2059465
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN([C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)CC1
InChIInChI=1S/C16H17ClN2O4/c17-11-2-1-3-12(8-11)19-14(20)9-13(15(19)21)18-6-4-10(5-7-18)16(22)23/h1-3,8,10,13H,4-7,9H2,(H,22,23)/t13-/m0/s1
InChIKeyODCYARGJQGXETG-ZDUSSCGKSA-N
XLogP1.77
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.77
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-[(3R)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 41281887
(3S)-1-(3-chlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrrolidine-2,5-dione
CID 1258867
1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2858496
1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 1041753
(3S)-1-(3-chlorophenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 793181
1-(3-chlorophenyl)-3-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3091910
1-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 5184417
1-(3-chlorophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 2827716
(3R)-1-(3-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1087586
1-[(3R)-1-(4-carboxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 871176
1-(3-chlorophenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 3406382
1-(3-chlorophenyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2949652

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid (CID 2059465) is 1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN([C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)CC1.
What is the InChIKey of 1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The InChIKey is ODCYARGJQGXETG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c17-11-2-1-3-12(8-11)19-14(20)9-13(15(19)21)18-6-4-10(5-7-18)16(22)23/h1-3,8,10,13H,4-7,9H2,(H,22,23)/t13-/m0/s1.
What are the key properties of 1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid has a molecular weight of 336.78 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 2059465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).