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

C18H22N2O5 — CID 102533701

IUPACtert-butyl (4R,7S)-1,6-dioxo-4-phenyl-4,7,8,9-tetrahydro-3H-pyridazino[1,2-c][1,3,4]oxadiazine-7-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCN2C(=O)OC[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C18H22N2O5/c1-18(2,3)25-16(22)13-9-10-19-17(23)24-11-14(20(19)15(13)21)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyWMGWMXCGKLCXKU-KBPBESRZSA-N
MW346.38 g/mol
LogP2.29
Rot. Bonds2

About 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

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 (PubChem CID 102533701) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (4R,7S)-1,6-dioxo-4-phenyl-4,7,8,9-tetrahydro-3H-pyridazino[1,2-c][1,3,4]oxadiazine-7-carboxylate
PubChem CID102533701
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nametert-butyl (4R,7S)-1,6-dioxo-4-phenyl-4,7,8,9-tetrahydro-3H-pyridazino[1,2-c][1,3,4]oxadiazine-7-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCN2C(=O)OC[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C18H22N2O5/c1-18(2,3)25-16(22)13-9-10-19-17(23)24-11-14(20(19)15(13)21)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyWMGWMXCGKLCXKU-KBPBESRZSA-N
XLogP2.29
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate
CID 139038611
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
(4R)-3-(3,3-dimethylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 118888246
tert-butyl 4-[[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]methyl]benzoate
CID 68742224
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl 4,5-dimethyl-3-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)hexanoate
CID 21358821
tert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate
CID 101196958
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl N-[(2S)-1-oxo-1-[(5S)-2-oxo-5-phenylmorpholin-4-yl]propan-2-yl]carbamate
CID 67549916
tert-butyl (2S)-2-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]pent-4-enoate
CID 134870532
tert-butyl 2-[(4R)-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 125482450
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)[C@H]1CCN2C(=O)OC[C@@H](c3ccccc3)N2C1=O.
What is the InChIKey of 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?
The InChIKey is WMGWMXCGKLCXKU-KBPBESRZSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-18(2,3)25-16(22)13-9-10-19-17(23)24-11-14(20(19)15(13)21)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 346.38 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102533701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).