ethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C29H29BrN2O7 — CID 135004038

IUPACethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H](C2=C[C@H]3OC(C)(C)O[C@H]3O2)N1Cc1ccccc1
InChIInChI=1S/C29H29BrN2O7/c1-4-36-27(35)24-22-21(25(33)32(26(22)34)18-12-10-17(30)11-13-18)23(31(24)15-16-8-6-5-7-9-16)19-14-20-28(37-19)39-29(2,3)38-20/h5-14,20-24,28H,4,15H2,1-3H3/t20-,21-,22+,23-,24+,28-/m1/s1
InChIKeyIGVAFJJWLFRPHA-HLSOZWCJSA-N
MW597.46 g/mol
LogP3.76
Rot. Bonds6

About ethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 135004038) has the molecular formula C29H29BrN2O7 and a molecular weight of 597.46 g/mol. Its IUPAC name is ethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID135004038
Molecular FormulaC29H29BrN2O7
Molecular Weight597.46 g/mol
Exact Mass596.12
IUPAC Nameethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H](C2=C[C@H]3OC(C)(C)O[C@H]3O2)N1Cc1ccccc1
InChIInChI=1S/C29H29BrN2O7/c1-4-36-27(35)24-22-21(25(33)32(26(22)34)18-12-10-17(30)11-13-18)23(31(24)15-16-8-6-5-7-9-16)19-14-20-28(37-19)39-29(2,3)38-20/h5-14,20-24,28H,4,15H2,1-3H3/t20-,21-,22+,23-,24+,28-/m1/s1
InChIKeyIGVAFJJWLFRPHA-HLSOZWCJSA-N
XLogP3.76
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 135004034
benzyl (1S,3S)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 102296619
ethyl (3aR,4R,6R,6aS)-6-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-4-carboxylate
CID 135008945
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
ethyl (2R,6R,8R,12S)-4,10-bis(4-bromophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 97182392
ethyl (2S,6S,8S,12S)-4,10-bis(4-bromophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 124766832
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326
ethyl (2S,3S)-3-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-1-benzylaziridine-2-carboxylate
CID 101377353
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
ethyl 3-benzyl-2-[(4-bromophenyl)methyl]-1-oxo-6-phenyl-3,3a,4,7a-tetrahydropyrano[3,4-c]pyrrole-4-carboxylate
CID 10280672
ethyl 4-[(1S,3aR,6aR)-1-(4-bromophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate
CID 6556412
ethyl 4-[(1S,3aR,6aS)-1-(4-bromophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate
CID 98376706

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 135004038) is ethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H](C2=C[C@H]3OC(C)(C)O[C@H]3O2)N1Cc1ccccc1.
What is the InChIKey of ethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is IGVAFJJWLFRPHA-HLSOZWCJSA-N. The full InChI is InChI=1S/C29H29BrN2O7/c1-4-36-27(35)24-22-21(25(33)32(26(22)34)18-12-10-17(30)11-13-18)23(31(24)15-16-8-6-5-7-9-16)19-14-20-28(37-19)39-29(2,3)38-20/h5-14,20-24,28H,4,15H2,1-3H3/t20-,21-,22+,23-,24+,28-/m1/s1.
What are the key properties of ethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 597.46 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,3aS,6aR)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-bromophenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 135004038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).