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

C21H22ClN3O3 — CID 6551791

IUPAC(3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCN1C(=O)[C@@H]2[C@H](ON(c3ccc(Cl)cc3)[C@@H]2c2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C21H22ClN3O3/c1-4-24-20(26)17-18(13-5-9-15(10-6-13)23(2)3)25(28-19(17)21(24)27)16-11-7-14(22)8-12-16/h5-12,17-19H,4H2,1-3H3/t17-,18+,19-/m0/s1
InChIKeyFJDLKGQIFWRIDC-OTWHNJEPSA-N
MW399.88 g/mol
LogP3.27
Rot. Bonds4

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

(3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6551791) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is (3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6551791
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name(3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCN1C(=O)[C@@H]2[C@H](ON(c3ccc(Cl)cc3)[C@@H]2c2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C21H22ClN3O3/c1-4-24-20(26)17-18(13-5-9-15(10-6-13)23(2)3)25(28-19(17)21(24)27)16-11-7-14(22)8-12-16/h5-12,17-19H,4H2,1-3H3/t17-,18+,19-/m0/s1
InChIKeyFJDLKGQIFWRIDC-OTWHNJEPSA-N
XLogP3.27
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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,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
(3R,3aR,6aS)-5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 988032
(3S,3aR,6aR)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124711419
(3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7101344
(3R,3aS,6aR)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27858607
(3R,3aR,6aR)-2-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98375722
2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23732693
(3R,3aR,6aR)-3-[4-(dimethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 99735447
(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7344017
(3R,3aS,6aR)-3-(2,4-dichlorophenyl)-5-ethyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7344020
2,5-bis(4-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23882748

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6551791) is (3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCN1C(=O)[C@@H]2[C@H](ON(c3ccc(Cl)cc3)[C@@H]2c2ccc(N(C)C)cc2)C1=O.
What is the InChIKey of (3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is FJDLKGQIFWRIDC-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-4-24-20(26)17-18(13-5-9-15(10-6-13)23(2)3)25(28-19(17)21(24)27)16-11-7-14(22)8-12-16/h5-12,17-19H,4H2,1-3H3/t17-,18+,19-/m0/s1.
What are the key properties of (3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 399.88 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6551791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).