tert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate

C17H21BrN2O3 — CID 124523374

IUPACtert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C[C@@H](c3ccc(Br)cc3)NC2=O)C1
InChIInChI=1S/C17H21BrN2O3/c1-16(2,3)23-15(22)20-9-17(10-20)8-13(19-14(17)21)11-4-6-12(18)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyQZIQUKHSXOUBBN-ZDUSSCGKSA-N
MW381.27 g/mol
LogP3.25
Rot. Bonds1

About tert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate

tert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 124523374) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is tert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate
PubChem CID124523374
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Nametert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C[C@@H](c3ccc(Br)cc3)NC2=O)C1
InChIInChI=1S/C17H21BrN2O3/c1-16(2,3)23-15(22)20-9-17(10-20)8-13(19-14(17)21)11-4-6-12(18)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyQZIQUKHSXOUBBN-ZDUSSCGKSA-N
XLogP3.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 76520753
tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57364946
tert-butyl 7-methyl-5-oxo-2-azaspiro[3.4]octane-2-carboxylate
CID 170352267
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane
CID 175320052
tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate
CID 169115630
tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 126678374
tert-butyl (4R)-4-(4-bromophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 164875432
tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784887
tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164585631
tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate
CID 164536876

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate (CID 124523374) is tert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C[C@@H](c3ccc(Br)cc3)NC2=O)C1.
What is the InChIKey of tert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is QZIQUKHSXOUBBN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-16(2,3)23-15(22)20-9-17(10-20)8-13(19-14(17)21)11-4-6-12(18)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,19,21)/t13-/m0/s1.
What are the key properties of tert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 381.27 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 124523374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).