methyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate

C21H20N4O6S — CID 85200528

IUPACmethyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate
SMILESCOC(=O)C(=[N+]=[N-])c1ccccc1N1CC2OC(=O)N(S(=O)(=O)c3ccc(C)cc3)C2C1
InChIInChI=1S/C21H20N4O6S/c1-13-7-9-14(10-8-13)32(28,29)25-17-11-24(12-18(17)31-21(25)27)16-6-4-3-5-15(16)19(23-22)20(26)30-2/h3-10,17-18H,11-12H2,1-2H3
InChIKeyHWUNXMGBFKAHLK-UHFFFAOYSA-N
MW456.48 g/mol
LogP1.59
Rot. Bonds5

About methyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate

methyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate (PubChem CID 85200528) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is methyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate
PubChem CID85200528
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC Namemethyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate
SMILESCOC(=O)C(=[N+]=[N-])c1ccccc1N1CC2OC(=O)N(S(=O)(=O)c3ccc(C)cc3)C2C1
InChIInChI=1S/C21H20N4O6S/c1-13-7-9-14(10-8-13)32(28,29)25-17-11-24(12-18(17)31-21(25)27)16-6-4-3-5-15(16)19(23-22)20(26)30-2/h3-10,17-18H,11-12H2,1-2H3
InChIKeyHWUNXMGBFKAHLK-UHFFFAOYSA-N
XLogP1.59
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate with MolForge

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Related Compounds

methyl 2-diazo-2-[2-(4-methylphenyl)phenyl]acetate
CID 139254064
(3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 102263590
methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183
5-(azidomethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 10266556
(4S,5R)-5-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 101220474
(3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one
CID 101064112
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
methyl 2-[7-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 102042184
(3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11098356
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
(4R,5S)-4-benzoyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-one
CID 11133598
methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125049670

Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate?
The IUPAC name of methyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate (CID 85200528) is methyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate?
The canonical SMILES for methyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate is COC(=O)C(=[N+]=[N-])c1ccccc1N1CC2OC(=O)N(S(=O)(=O)c3ccc(C)cc3)C2C1.
What is the InChIKey of methyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate?
The InChIKey is HWUNXMGBFKAHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-13-7-9-14(10-8-13)32(28,29)25-17-11-24(12-18(17)31-21(25)27)16-6-4-3-5-15(16)19(23-22)20(26)30-2/h3-10,17-18H,11-12H2,1-2H3.
What are the key properties of methyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate?
methyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate has a molecular weight of 456.48 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-2-[2-[3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]phenyl]acetate is sourced from PubChem (CID 85200528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).