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

C26H23N3O6 — CID 98360181

IUPAC(3R,3aR,6aR)-2-(3-nitrophenyl)-3-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](ON(c4cccc([N+](=O)[O-])c4)[C@H]3c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H23N3O6/c1-2-15-34-21-13-11-18(12-14-21)27-25(30)22-23(17-7-4-3-5-8-17)28(35-24(22)26(27)31)19-9-6-10-20(16-19)29(32)33/h3-14,16,22-24H,2,15H2,1H3/t22-,23+,24-/m1/s1
InChIKeyNMSXMQASPHSVCT-TZRRMPRUSA-N
MW473.49 g/mol
LogP4.43
Rot. Bonds7

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

(3R,3aR,6aR)-2-(3-nitrophenyl)-3-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98360181) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is (3R,3aR,6aR)-2-(3-nitrophenyl)-3-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aR)-2-(3-nitrophenyl)-3-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98360181
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name(3R,3aR,6aR)-2-(3-nitrophenyl)-3-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](ON(c4cccc([N+](=O)[O-])c4)[C@H]3c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H23N3O6/c1-2-15-34-21-13-11-18(12-14-21)27-25(30)22-23(17-7-4-3-5-8-17)28(35-24(22)26(27)31)19-9-6-10-20(16-19)29(32)33/h3-14,16,22-24H,2,15H2,1H3/t22-,23+,24-/m1/s1
InChIKeyNMSXMQASPHSVCT-TZRRMPRUSA-N
XLogP4.43
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S,3aR,6aR)-2-(3-nitrophenyl)-3-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124770298
(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
(3S,3aR,6aR)-2-(3-nitrophenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98358407
[4-[(3S,3aR,6aS)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 98383127
(3S,3aR,6aR)-3-(4-ethylphenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27829780
5-(4-butoxyphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3887400
3-(4-methylphenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4977255
(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
(3R,3aS,6aS)-3-(4-methylphenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528139
(3R,3aS,6aS)-3-(2-nitrophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6565368
3-(3-chlorophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3761387
(3R,3aR,6aS)-3-(3-bromophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98184679

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-2-(3-nitrophenyl)-3-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aR,6aR)-2-(3-nitrophenyl)-3-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98360181) is (3R,3aR,6aR)-2-(3-nitrophenyl)-3-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,3aR,6aR)-2-(3-nitrophenyl)-3-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aR)-2-(3-nitrophenyl)-3-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](ON(c4cccc([N+](=O)[O-])c4)[C@H]3c3ccccc3)C2=O)cc1.
What is the InChIKey of (3R,3aR,6aR)-2-(3-nitrophenyl)-3-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is NMSXMQASPHSVCT-TZRRMPRUSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-2-15-34-21-13-11-18(12-14-21)27-25(30)22-23(17-7-4-3-5-8-17)28(35-24(22)26(27)31)19-9-6-10-20(16-19)29(32)33/h3-14,16,22-24H,2,15H2,1H3/t22-,23+,24-/m1/s1.
What are the key properties of (3R,3aR,6aR)-2-(3-nitrophenyl)-3-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aR,6aR)-2-(3-nitrophenyl)-3-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 473.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-2-(3-nitrophenyl)-3-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98360181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).