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

C18H20N2O5 — CID 119174231

IUPAC(3S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]piperidine-3-carboxylic acid
SMILESO=C1CC(Cc2ccc(C(=O)N3CCC[C@H](C(=O)O)C3)cc2)C(=O)N1
InChIInChI=1S/C18H20N2O5/c21-15-9-14(16(22)19-15)8-11-3-5-12(6-4-11)17(23)20-7-1-2-13(10-20)18(24)25/h3-6,13-14H,1-2,7-10H2,(H,24,25)(H,19,21,22)/t13-,14?/m0/s1
InChIKeyCEEBGIIMZZLTDD-LSLKUGRBSA-N
MW344.37 g/mol
LogP0.83
Rot. Bonds4

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

(3S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]piperidine-3-carboxylic acid (PubChem CID 119174231) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]piperidine-3-carboxylic acid
PubChem CID119174231
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(3S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]piperidine-3-carboxylic acid
SMILESO=C1CC(Cc2ccc(C(=O)N3CCC[C@H](C(=O)O)C3)cc2)C(=O)N1
InChIInChI=1S/C18H20N2O5/c21-15-9-14(16(22)19-15)8-11-3-5-12(6-4-11)17(23)20-7-1-2-13(10-20)18(24)25/h3-6,13-14H,1-2,7-10H2,(H,24,25)(H,19,21,22)/t13-,14?/m0/s1
InChIKeyCEEBGIIMZZLTDD-LSLKUGRBSA-N
XLogP0.83
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(aminomethyl)benzoyl]piperidine-3-carboxylic acid
CID 61157537
(3R)-1-[4-(2-aminoethyl)benzoyl]piperidine-3-carboxylic acid
CID 81120282
(3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid
CID 98019288
3-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione;hydrochloride
CID 120814007
3-[[4-(2-propan-2-ylpiperidine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 71984166
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 119167690
1-(3,4-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107727974
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
1-[4-(cyclopropylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 119167329
(3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid
CID 138028577
1-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperidine-3-carboxylic acid
CID 135964808

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]piperidine-3-carboxylic acid (CID 119174231) is (3S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]piperidine-3-carboxylic acid is O=C1CC(Cc2ccc(C(=O)N3CCC[C@H](C(=O)O)C3)cc2)C(=O)N1.
What is the InChIKey of (3S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]piperidine-3-carboxylic acid?
The InChIKey is CEEBGIIMZZLTDD-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H20N2O5/c21-15-9-14(16(22)19-15)8-11-3-5-12(6-4-11)17(23)20-7-1-2-13(10-20)18(24)25/h3-6,13-14H,1-2,7-10H2,(H,24,25)(H,19,21,22)/t13-,14?/m0/s1.
What are the key properties of (3S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]piperidine-3-carboxylic acid?
(3S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]piperidine-3-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119174231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).