butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate

C18H23BrN2O3 — CID 175809562

IUPACbutyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(N2Cc3cc(Br)ccc3C2=O)CC1
InChIInChI=1S/C18H23BrN2O3/c1-2-3-10-24-18(23)20-8-6-15(7-9-20)21-12-13-11-14(19)4-5-16(13)17(21)22/h4-5,11,15H,2-3,6-10,12H2,1H3
InChIKeyWCOWSFTYMCXAES-UHFFFAOYSA-N
MW395.30 g/mol
LogP3.81
Rot. Bonds4

About butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate

butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate (PubChem CID 175809562) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
PubChem CID175809562
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Namebutyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(N2Cc3cc(Br)ccc3C2=O)CC1
InChIInChI=1S/C18H23BrN2O3/c1-2-3-10-24-18(23)20-8-6-15(7-9-20)21-12-13-11-14(19)4-5-16(13)17(21)22/h4-5,11,15H,2-3,6-10,12H2,1H3
InChIKeyWCOWSFTYMCXAES-UHFFFAOYSA-N
XLogP3.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid
CID 68728547
butyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 151208440
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate
CID 175809408
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
butyl aziridine-1-carboxylate
CID 12641
butyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 142720703
butyl 4-(4-aminophenyl)piperidine-1-carboxylate
CID 90886963
ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate
CID 67307314
butyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 11993100
butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 71134469
butyl 4-(2-methylimidazol-1-yl)piperidine-1-carboxylate
CID 68589502

Frequently Asked Questions

What is the IUPAC name of butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
The IUPAC name of butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate (CID 175809562) is butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate is CCCCOC(=O)N1CCC(N2Cc3cc(Br)ccc3C2=O)CC1.
What is the InChIKey of butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
The InChIKey is WCOWSFTYMCXAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c1-2-3-10-24-18(23)20-8-6-15(7-9-20)21-12-13-11-14(19)4-5-16(13)17(21)22/h4-5,11,15H,2-3,6-10,12H2,1H3.
What are the key properties of butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate has a molecular weight of 395.30 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 175809562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).