tert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate

C24H29N3O5 — CID 174319000

IUPACtert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CNCC3C=C[C@@]32C(=O)N2C(=O)OC[C@H]2c2ccccc2)C1
InChIInChI=1S/C24H29N3O5/c1-22(2,3)32-20(29)26-14-23(15-26)13-25-11-17-9-10-24(17,23)19(28)27-18(12-31-21(27)30)16-7-5-4-6-8-16/h4-10,17-18,25H,11-15H2,1-3H3/t17?,18-,24-/m0/s1
InChIKeyKXIFHYLYQWDBRE-SLLFDQQSSA-N
MW439.51 g/mol
LogP2.72
Rot. Bonds2

About tert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate

tert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate (PubChem CID 174319000) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is tert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate
PubChem CID174319000
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Nametert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CNCC3C=C[C@@]32C(=O)N2C(=O)OC[C@H]2c2ccccc2)C1
InChIInChI=1S/C24H29N3O5/c1-22(2,3)32-20(29)26-14-23(15-26)13-25-11-17-9-10-24(17,23)19(28)27-18(12-31-21(27)30)16-7-5-4-6-8-16/h4-10,17-18,25H,11-15H2,1-3H3/t17?,18-,24-/m0/s1
InChIKeyKXIFHYLYQWDBRE-SLLFDQQSSA-N
XLogP2.72
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate with MolForge

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Related Compounds

2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate
CID 170757443
tert-butyl (5S)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 170756315
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
tert-butyl 4,5-dimethyl-3-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)hexanoate
CID 21358821
tert-butyl (5R)-6-oxo-5-phenyl-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 97111335
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
(4R)-3-(3,3-dimethylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 118888246
tert-butyl 2-[(1R,2R)-1-hydroxy-2-methyl-3-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propyl]pyrrolidine-1-carboxylate
CID 118193058
tert-butyl (4R)-4-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl]-1,3-thiazolidine-3-carboxylate
CID 118192848
tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate
CID 142165677
tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
CID 158730195
tert-butyl (4R,7S)-1,6-dioxo-4-phenyl-4,7,8,9-tetrahydro-3H-pyridazino[1,2-c][1,3,4]oxadiazine-7-carboxylate
CID 102533701

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate (CID 174319000) is tert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(CNCC3C=C[C@@]32C(=O)N2C(=O)OC[C@H]2c2ccccc2)C1.
What is the InChIKey of tert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate?
The InChIKey is KXIFHYLYQWDBRE-SLLFDQQSSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-22(2,3)32-20(29)26-14-23(15-26)13-25-11-17-9-10-24(17,23)19(28)27-18(12-31-21(27)30)16-7-5-4-6-8-16/h4-10,17-18,25H,11-15H2,1-3H3/t17?,18-,24-/m0/s1.
What are the key properties of tert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate?
tert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-6-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]spiro[3-azabicyclo[4.2.0]oct-7-ene-5,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 174319000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).