(3R,3aS,6aR)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H28N2O4 — CID 7461355

IUPAC(3R,3aS,6aR)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCOc1ccc(N2C(=O)[C@H]3[C@@H](CC(C)C)N(c4ccccc4)O[C@H]3C2=O)cc1
InChIInChI=1S/C24H28N2O4/c1-4-14-29-19-12-10-17(11-13-19)25-23(27)21-20(15-16(2)3)26(30-22(21)24(25)28)18-8-6-5-7-9-18/h5-13,16,20-22H,4,14-15H2,1-3H3/t20-,21+,22-/m1/s1
InChIKeyPVHNACHDIDKRKZ-BHIFYINESA-N
MW408.50 g/mol
LogP4.20
Rot. Bonds7

About (3R,3aS,6aR)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aR)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7461355) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7461355
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(3R,3aS,6aR)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCOc1ccc(N2C(=O)[C@H]3[C@@H](CC(C)C)N(c4ccccc4)O[C@H]3C2=O)cc1
InChIInChI=1S/C24H28N2O4/c1-4-14-29-19-12-10-17(11-13-19)25-23(27)21-20(15-16(2)3)26(30-22(21)24(25)28)18-8-6-5-7-9-18/h5-13,16,20-22H,4,14-15H2,1-3H3/t20-,21+,22-/m1/s1
InChIKeyPVHNACHDIDKRKZ-BHIFYINESA-N
XLogP4.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,6aS)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11905694
(3S,3aS,6aR)-2,3-diphenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100871738
5-(4-chlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3729010
(3S,3aR,6aS)-5-(4-chlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7481344
(3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27829950
(3R,3aR,6aR)-3-(4-ethoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360898
(3S,3aR,6aS)-3-[(3S)-heptan-3-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51522810
(3S,3aR,6aR)-3-(4-ethylphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124775214
(3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124774182
5-(4-butoxyphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3887400
(3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98349913
(3S,3aS,6aS)-3-(4-butoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51575353

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aR)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7461355) is (3R,3aS,6aR)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aR)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aR)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCOc1ccc(N2C(=O)[C@H]3[C@@H](CC(C)C)N(c4ccccc4)O[C@H]3C2=O)cc1.
What is the InChIKey of (3R,3aS,6aR)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is PVHNACHDIDKRKZ-BHIFYINESA-N. The full InChI is InChI=1S/C24H28N2O4/c1-4-14-29-19-12-10-17(11-13-19)25-23(27)21-20(15-16(2)3)26(30-22(21)24(25)28)18-8-6-5-7-9-18/h5-13,16,20-22H,4,14-15H2,1-3H3/t20-,21+,22-/m1/s1.
What are the key properties of (3R,3aS,6aR)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aR)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 408.50 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7461355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).