tert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate

C24H24BrNO4 — CID 132579577

IUPACtert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@]12CN(Cc1ccccc1)C(=O)C2=O
InChIInChI=1S/C24H24BrNO4/c1-23(2,3)30-22(29)19-18(16-9-11-17(25)12-10-16)24(19)14-26(21(28)20(24)27)13-15-7-5-4-6-8-15/h4-12,18-19H,13-14H2,1-3H3/t18-,19+,24-/m1/s1
InChIKeyYTUCQUUHQFFCTB-YDIMBITNSA-N
MW470.36 g/mol
LogP4.10
Rot. Bonds4

About tert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate

tert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate (PubChem CID 132579577) has the molecular formula C24H24BrNO4 and a molecular weight of 470.36 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate
PubChem CID132579577
Molecular FormulaC24H24BrNO4
Molecular Weight470.36 g/mol
Exact Mass469.09
IUPAC Nametert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@]12CN(Cc1ccccc1)C(=O)C2=O
InChIInChI=1S/C24H24BrNO4/c1-23(2,3)30-22(29)19-18(16-9-11-17(25)12-10-16)24(19)14-26(21(28)20(24)27)13-15-7-5-4-6-8-15/h4-12,18-19H,13-14H2,1-3H3/t18-,19+,24-/m1/s1
InChIKeyYTUCQUUHQFFCTB-YDIMBITNSA-N
XLogP4.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate
CID 132579586
(1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione
CID 132545663
tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate
CID 15649498
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl N-(1-benzyl-6-bromo-3,4-dihydro-2H-quinolin-3-yl)carbamate
CID 59297053
tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 101479674
(1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide
CID 177394286
(1S,4R,5R,6S)-1'-benzyl-6-(2-methylphenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione
CID 134958952
tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
CID 142723670
tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
CID 132575495
trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate
CID 54226907
tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate
CID 161174693

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate (CID 132579577) is tert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@]12CN(Cc1ccccc1)C(=O)C2=O.
What is the InChIKey of tert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate?
The InChIKey is YTUCQUUHQFFCTB-YDIMBITNSA-N. The full InChI is InChI=1S/C24H24BrNO4/c1-23(2,3)30-22(29)19-18(16-9-11-17(25)12-10-16)24(19)14-26(21(28)20(24)27)13-15-7-5-4-6-8-15/h4-12,18-19H,13-14H2,1-3H3/t18-,19+,24-/m1/s1.
What are the key properties of tert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate?
tert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate has a molecular weight of 470.36 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3R)-6-benzyl-1-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 132579577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).