(3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid

C18H20N2O5 — CID 166317624

IUPAC(3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1CC[C@H](C(=O)O)CN1C(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C18H20N2O5/c1-11-5-6-13(18(24)25)10-19(11)17(23)12-3-2-4-14(9-12)20-15(21)7-8-16(20)22/h2-4,9,11,13H,5-8,10H2,1H3,(H,24,25)/t11-,13+/m1/s1
InChIKeyKQMZWXBZCQJROS-YPMHNXCESA-N
MW344.37 g/mol
LogP1.67
Rot. Bonds3

About (3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid

(3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 166317624) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID166317624
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1CC[C@H](C(=O)O)CN1C(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C18H20N2O5/c1-11-5-6-13(18(24)25)10-19(11)17(23)12-3-2-4-14(9-12)20-15(21)7-8-16(20)22/h2-4,9,11,13H,5-8,10H2,1H3,(H,24,25)/t11-,13+/m1/s1
InChIKeyKQMZWXBZCQJROS-YPMHNXCESA-N
XLogP1.67
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.67
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-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113089
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
6-methyl-1-(2-methyl-1-phenylbenzimidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122113357
1-(furan-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083728
6-methyl-1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 122112680
1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane
CID 145439444
6-methyl-1-(2-phenylmethoxypyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 122113029
1-(5-fluoropyridine-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083524
1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083688
1-[3-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9440775
6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 122083736
6-methyl-1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 122114234

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid (CID 166317624) is (3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid is C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of (3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is KQMZWXBZCQJROS-YPMHNXCESA-N. The full InChI is InChI=1S/C18H20N2O5/c1-11-5-6-13(18(24)25)10-19(11)17(23)12-3-2-4-14(9-12)20-15(21)7-8-16(20)22/h2-4,9,11,13H,5-8,10H2,1H3,(H,24,25)/t11-,13+/m1/s1.
What are the key properties of (3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid?
(3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 166317624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).