(3S,3aS,6aS)-5-(2-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C20H19BrN2O3 — CID 6580558

IUPAC(3S,3aS,6aS)-5-(2-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCC[C@H]1[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]2ON1c1ccccc1
InChIInChI=1S/C20H19BrN2O3/c1-2-8-16-17-18(26-23(16)13-9-4-3-5-10-13)20(25)22(19(17)24)15-12-7-6-11-14(15)21/h3-7,9-12,16-18H,2,8H2,1H3/t16-,17-,18-/m0/s1
InChIKeyJPAGAUXKVTXNOI-BZSNNMDCSA-N
MW415.29 g/mol
LogP3.93
Rot. Bonds4

About (3S,3aS,6aS)-5-(2-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aS)-5-(2-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6580558) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(2-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-(2-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6580558
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name(3S,3aS,6aS)-5-(2-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCC[C@H]1[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]2ON1c1ccccc1
InChIInChI=1S/C20H19BrN2O3/c1-2-8-16-17-18(26-23(16)13-9-4-3-5-10-13)20(25)22(19(17)24)15-12-7-6-11-14(15)21/h3-7,9-12,16-18H,2,8H2,1H3/t16-,17-,18-/m0/s1
InChIKeyJPAGAUXKVTXNOI-BZSNNMDCSA-N
XLogP3.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,6aR)-5-(4-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100820851
(3S,3aR,6aS)-5-(2,6-dichlorophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7461077
(3R,3aR,6aR)-2-phenyl-3-propyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27843557
(3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7472192
(3R,3aS,6aR)-3-butyl-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100822133
(3S,3aR,6aR)-3-(2-methylpropyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98353859
(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,6aS)-3-butyl-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7514044
(3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11906959
(3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11906960
(3R,3aR,6aR)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347866
(3R,3aS,6aS)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578629

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-(2-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aS)-5-(2-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6580558) is (3S,3aS,6aS)-5-(2-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aS)-5-(2-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aS)-5-(2-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCC[C@H]1[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]2ON1c1ccccc1.
What is the InChIKey of (3S,3aS,6aS)-5-(2-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is JPAGAUXKVTXNOI-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-2-8-16-17-18(26-23(16)13-9-4-3-5-10-13)20(25)22(19(17)24)15-12-7-6-11-14(15)21/h3-7,9-12,16-18H,2,8H2,1H3/t16-,17-,18-/m0/s1.
What are the key properties of (3S,3aS,6aS)-5-(2-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aS)-5-(2-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 415.29 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-(2-bromophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6580558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).