(3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C19H13FN2O5 — CID 7056052

IUPAC(3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C(=O)C2=NO[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]23)cc1
InChIInChI=1S/C19H13FN2O5/c1-26-13-8-2-10(3-9-13)16(23)15-14-17(27-21-15)19(25)22(18(14)24)12-6-4-11(20)5-7-12/h2-9,14,17H,1H3/t14-,17-/m1/s1
InChIKeyVBGOURWEMQKEQW-RHSMWYFYSA-N
MW368.32 g/mol
LogP1.96
Rot. Bonds4

About (3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7056052) has the molecular formula C19H13FN2O5 and a molecular weight of 368.32 g/mol. Its IUPAC name is (3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7056052
Molecular FormulaC19H13FN2O5
Molecular Weight368.32 g/mol
Exact Mass368.08
IUPAC Name(3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C(=O)C2=NO[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]23)cc1
InChIInChI=1S/C19H13FN2O5/c1-26-13-8-2-10(3-9-13)16(23)15-14-17(27-21-15)19(25)22(18(14)24)12-6-4-11(20)5-7-12/h2-9,14,17H,1H3/t14-,17-/m1/s1
InChIKeyVBGOURWEMQKEQW-RHSMWYFYSA-N
XLogP1.96
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 51.96
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

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-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056181
(3aR,6aS)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7602863
5-(4-hydroxyphenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2753537
4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 7056236
(3aS,6aS)-3-(4-nitrobenzoyl)-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27884294
(3aR,6aS)-5-(4-bromophenyl)-3-(4-chlorobenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056041
5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2753626
(3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056278
methyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 938737
ethyl 4-[(3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
CID 7056251
(3aS,6aR)-3,5-bis(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6546665

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7056052) is (3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(C(=O)C2=NO[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]23)cc1.
What is the InChIKey of (3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is VBGOURWEMQKEQW-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H13FN2O5/c1-26-13-8-2-10(3-9-13)16(23)15-14-17(27-21-15)19(25)22(18(14)24)12-6-4-11(20)5-7-12/h2-9,14,17H,1H3/t14-,17-/m1/s1.
What are the key properties of (3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 368.32 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7056052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).