methyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate

C20H15ClN2O4 — CID 139255988

IUPACmethyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21
InChIInChI=1S/C20H15ClN2O4/c1-27-19(26)20(12-6-3-2-4-7-12)16-15(11-22-20)17(24)23(18(16)25)14-9-5-8-13(21)10-14/h2-11,15-16H,1H3/t15-,16+,20+/m1/s1
InChIKeyCEJXVZFLNQLBBK-GUXCAODWSA-N
MW382.80 g/mol
LogP2.60
Rot. Bonds3

About methyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 139255988) has the molecular formula C20H15ClN2O4 and a molecular weight of 382.80 g/mol. Its IUPAC name is methyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID139255988
Molecular FormulaC20H15ClN2O4
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC Namemethyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21
InChIInChI=1S/C20H15ClN2O4/c1-27-19(26)20(12-6-3-2-4-7-12)16-15(11-22-20)17(24)23(18(16)25)14-9-5-8-13(21)10-14/h2-11,15-16H,1H3/t15-,16+,20+/m1/s1
InChIKeyCEJXVZFLNQLBBK-GUXCAODWSA-N
XLogP2.60
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 52.60
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

methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126198205
3-(3-chlorophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 3713625
methyl (1R,2S,6R,7S)-7-(3-chlorophenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
CID 122225285
methyl (3R,3aS,6aR)-3-(benzylsulfanylmethyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 57409119
methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126195682
(1R,2R,6R,7R)-4-(3-chlorophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 124908986
methyl (1R,3aS,6aR)-3,3-bis(3-chlorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 1282756
(2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 124766453
methyl 4-(4-chloro-2-fluorophenyl)-5-phenyl-3-(pyridin-3-ylmethyl)-4H-imidazole-5-carboxylate
CID 25094260
methyl (1S,2R,6S,7R)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 101099996
1,7,8,9,10,10-hexachloro-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3127128
(1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99747445

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 139255988) is methyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21.
What is the InChIKey of methyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is CEJXVZFLNQLBBK-GUXCAODWSA-N. The full InChI is InChI=1S/C20H15ClN2O4/c1-27-19(26)20(12-6-3-2-4-7-12)16-15(11-22-20)17(24)23(18(16)25)14-9-5-8-13(21)10-14/h2-11,15-16H,1H3/t15-,16+,20+/m1/s1.
What are the key properties of methyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 382.80 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 139255988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).