(3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C20H19ClN2O3 — CID 7118641

IUPAC(3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(C)N1C(=O)[C@@H]2[C@@H](c3ccccc3)N(c3ccc(Cl)cc3)O[C@H]2C1=O
InChIInChI=1S/C20H19ClN2O3/c1-12(2)22-19(24)16-17(13-6-4-3-5-7-13)23(26-18(16)20(22)25)15-10-8-14(21)9-11-15/h3-12,16-18H,1-2H3/t16-,17-,18-/m1/s1
InChIKeySCJYZGKOFOCAKS-KZNAEPCWSA-N
MW370.84 g/mol
LogP3.59
Rot. Bonds3

About (3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7118641) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is (3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7118641
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name(3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(C)N1C(=O)[C@@H]2[C@@H](c3ccccc3)N(c3ccc(Cl)cc3)O[C@H]2C1=O
InChIInChI=1S/C20H19ClN2O3/c1-12(2)22-19(24)16-17(13-6-4-3-5-7-13)23(26-18(16)20(22)25)15-10-8-14(21)9-11-15/h3-12,16-18H,1-2H3/t16-,17-,18-/m1/s1
InChIKeySCJYZGKOFOCAKS-KZNAEPCWSA-N
XLogP3.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.59
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

2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3150954
(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6589524
(3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6549413
2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3150953
(3S,3aR,6aR)-3,5-bis(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524900
(3S,3aR,6aR)-3-(4-chlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7441422
(3S,3aR,6aR)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51459346
2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23882855
(3R,3aR,6aS)-3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51575805
2,5-bis(4-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23882748
(3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457098
(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578705

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7118641) is (3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CC(C)N1C(=O)[C@@H]2[C@@H](c3ccccc3)N(c3ccc(Cl)cc3)O[C@H]2C1=O.
What is the InChIKey of (3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is SCJYZGKOFOCAKS-KZNAEPCWSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-12(2)22-19(24)16-17(13-6-4-3-5-7-13)23(26-18(16)20(22)25)15-10-8-14(21)9-11-15/h3-12,16-18H,1-2H3/t16-,17-,18-/m1/s1.
What are the key properties of (3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 370.84 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7118641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).