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

C24H23Cl2NO4 — CID 132579586

IUPACtert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)[C@]12CN(Cc1ccccc1)C(=O)C2=O
InChIInChI=1S/C24H23Cl2NO4/c1-23(2,3)31-22(30)19-18(15-9-10-16(25)17(26)11-15)24(19)13-27(21(29)20(24)28)12-14-7-5-4-6-8-14/h4-11,18-19H,12-13H2,1-3H3/t18-,19+,24-/m1/s1
InChIKeyFEUVLFSEFBRRLC-YDIMBITNSA-N
MW460.36 g/mol
LogP4.65
Rot. Bonds4

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

tert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate (PubChem CID 132579586) has the molecular formula C24H23Cl2NO4 and a molecular weight of 460.36 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate
PubChem CID132579586
Molecular FormulaC24H23Cl2NO4
Molecular Weight460.36 g/mol
Exact Mass459.10
IUPAC Nametert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)[C@]12CN(Cc1ccccc1)C(=O)C2=O
InChIInChI=1S/C24H23Cl2NO4/c1-23(2,3)31-22(30)19-18(15-9-10-16(25)17(26)11-15)24(19)13-27(21(29)20(24)28)12-14-7-5-4-6-8-14/h4-11,18-19H,12-13H2,1-3H3/t18-,19+,24-/m1/s1
InChIKeyFEUVLFSEFBRRLC-YDIMBITNSA-N
XLogP4.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.65
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-(4-bromophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate
CID 132579577
tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate
CID 15649498
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 101479674
tert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 175132884
(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
(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 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
CID 142723670
tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
CID 132575495
benzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate
CID 20748899
2-phenylethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 3728094
4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 91447840

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate (CID 132579586) is tert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)[C@]12CN(Cc1ccccc1)C(=O)C2=O.
What is the InChIKey of tert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate?
The InChIKey is FEUVLFSEFBRRLC-YDIMBITNSA-N. The full InChI is InChI=1S/C24H23Cl2NO4/c1-23(2,3)31-22(30)19-18(15-9-10-16(25)17(26)11-15)24(19)13-27(21(29)20(24)28)12-14-7-5-4-6-8-14/h4-11,18-19H,12-13H2,1-3H3/t18-,19+,24-/m1/s1.
What are the key properties of tert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate?
tert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate has a molecular weight of 460.36 g/mol, XLogP of 4.65, 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-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 132579586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).