4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid

C14H15BrN2O3 — CID 68728547

IUPAC4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2Cc3cc(Br)ccc3C2=O)CC1
InChIInChI=1S/C14H15BrN2O3/c15-10-1-2-12-9(7-10)8-17(13(12)18)11-3-5-16(6-4-11)14(19)20/h1-2,7,11H,3-6,8H2,(H,19,20)
InChIKeyGQYNXFOFIUOWJB-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.55
Rot. Bonds1

About 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid

4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid (PubChem CID 68728547) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid
PubChem CID68728547
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2Cc3cc(Br)ccc3C2=O)CC1
InChIInChI=1S/C14H15BrN2O3/c15-10-1-2-12-9(7-10)8-17(13(12)18)11-3-5-16(6-4-11)14(19)20/h1-2,7,11H,3-6,8H2,(H,19,20)
InChIKeyGQYNXFOFIUOWJB-UHFFFAOYSA-N
XLogP2.55
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 175809562
4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid
CID 174157489
tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621599
4-[(3S)-3-(4-bromo-2-fluorophenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 141321067
tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 170561011
4-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylic acid
CID 174166725
5-bromo-2-(cyclopropylmethyl)-3H-isoindol-1-one
CID 23158277
(3S)-3-(3-bromo-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)pyrrolidine-1-carboxylic acid
CID 175313733
4-(6-bromoindazol-2-yl)piperidine-1-carboxylic acid
CID 170350484
2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide
CID 163371643
2-cyclopropyl-1-oxo-3H-isoindole-5-sulfonamide
CID 174935951
2-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-isoindol-1-one
CID 134790875

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid (CID 68728547) is 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid is O=C(O)N1CCC(N2Cc3cc(Br)ccc3C2=O)CC1.
What is the InChIKey of 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid?
The InChIKey is GQYNXFOFIUOWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c15-10-1-2-12-9(7-10)8-17(13(12)18)11-3-5-16(6-4-11)14(19)20/h1-2,7,11H,3-6,8H2,(H,19,20).
What are the key properties of 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid?
4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid has a molecular weight of 339.19 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68728547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).