methyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate

C13H9ClN2O5 — CID 938737

IUPACmethyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
SMILESCOC(=O)C1=NO[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12
InChIInChI=1S/C13H9ClN2O5/c1-20-13(19)9-8-10(21-15-9)12(18)16(11(8)17)7-4-2-6(14)3-5-7/h2-5,8,10H,1H3/t8-,10+/m1/s1
InChIKeyBLARNBWXGUKFJQ-SCZZXKLOSA-N
MW308.68 g/mol
LogP0.76
Rot. Bonds2

About methyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate

methyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate (PubChem CID 938737) has the molecular formula C13H9ClN2O5 and a molecular weight of 308.68 g/mol. Its IUPAC name is methyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
PubChem CID938737
Molecular FormulaC13H9ClN2O5
Molecular Weight308.68 g/mol
Exact Mass308.02
IUPAC Namemethyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
SMILESCOC(=O)C1=NO[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12
InChIInChI=1S/C13H9ClN2O5/c1-20-13(19)9-8-10(21-15-9)12(18)16(11(8)17)7-4-2-6(14)3-5-7/h2-5,8,10H,1H3/t8-,10+/m1/s1
InChIKeyBLARNBWXGUKFJQ-SCZZXKLOSA-N
XLogP0.76
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 944052
ethyl (3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 6546690
(3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7062363
(3aR,6aR)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7062362
(3aS,6aR)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6930805
(3aS,6aS)-5-(4-chlorophenyl)-3-(furan-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056126
(3aR,6aS)-5-(4-bromophenyl)-3-(4-chlorobenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056041
(3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056278
(3aR,6aR)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056279
methyl 5-(4-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 5111085
5-(4-methoxyphenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2753837
(3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056052

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The IUPAC name of methyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate (CID 938737) is methyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate.
What is the SMILES notation for methyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The canonical SMILES for methyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate is COC(=O)C1=NO[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12.
What is the InChIKey of methyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The InChIKey is BLARNBWXGUKFJQ-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H9ClN2O5/c1-20-13(19)9-8-10(21-15-9)12(18)16(11(8)17)7-4-2-6(14)3-5-7/h2-5,8,10H,1H3/t8-,10+/m1/s1.
What are the key properties of methyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
methyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate has a molecular weight of 308.68 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 938737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).