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

C18H23BrN2O3 — CID 138621599

IUPACtert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N2Cc3cc(Br)ccc3C2=O)C1
InChIInChI=1S/C18H23BrN2O3/c1-18(2,3)24-17(23)20-8-4-5-14(11-20)21-10-12-9-13(19)6-7-15(12)16(21)22/h6-7,9,14H,4-5,8,10-11H2,1-3H3/t14-/m0/s1
InChIKeyJVMLGPMYUMPGQO-AWEZNQCLSA-N
MW395.30 g/mol
LogP3.80
Rot. Bonds1

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

tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate (PubChem CID 138621599) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
PubChem CID138621599
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Nametert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N2Cc3cc(Br)ccc3C2=O)C1
InChIInChI=1S/C18H23BrN2O3/c1-18(2,3)24-17(23)20-8-4-5-14(11-20)21-10-12-9-13(19)6-7-15(12)16(21)22/h6-7,9,14H,4-5,8,10-11H2,1-3H3/t14-/m0/s1
InChIKeyJVMLGPMYUMPGQO-AWEZNQCLSA-N
XLogP3.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621853
tert-butyl 3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621851
tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 68951813
tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
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tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate
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tert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 172592325
4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid
CID 68728547
tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate
CID 175058391
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl (3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114841
tert-butyl 3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 118114997
tert-butyl 3-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114407

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate (CID 138621599) is tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](N2Cc3cc(Br)ccc3C2=O)C1.
What is the InChIKey of tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
The InChIKey is JVMLGPMYUMPGQO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c1-18(2,3)24-17(23)20-8-4-5-14(11-20)21-10-12-9-13(19)6-7-15(12)16(21)22/h6-7,9,14H,4-5,8,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate has a molecular weight of 395.30 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 138621599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).