ethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate

C17H14Br3NO4 — CID 139259925

IUPACethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
SMILESCCOC(=O)C1=CC[C@@H]2C(=O)N(Cc3c(Br)cc(Br)cc3Br)C(=O)[C@H]12
InChIInChI=1S/C17H14Br3NO4/c1-2-25-17(24)10-4-3-9-14(10)16(23)21(15(9)22)7-11-12(19)5-8(18)6-13(11)20/h4-6,9,14H,2-3,7H2,1H3/t9-,14-/m0/s1
InChIKeyQDGSCAHJAVBWLJ-XPTSAGLGSA-N
MW536.01 g/mol
LogP3.97
Rot. Bonds4

About ethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate

ethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate (PubChem CID 139259925) has the molecular formula C17H14Br3NO4 and a molecular weight of 536.01 g/mol. Its IUPAC name is ethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
PubChem CID139259925
Molecular FormulaC17H14Br3NO4
Molecular Weight536.01 g/mol
Exact Mass532.85
IUPAC Nameethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
SMILESCCOC(=O)C1=CC[C@@H]2C(=O)N(Cc3c(Br)cc(Br)cc3Br)C(=O)[C@H]12
InChIInChI=1S/C17H14Br3NO4/c1-2-25-17(24)10-4-3-9-14(10)16(23)21(15(9)22)7-11-12(19)5-8(18)6-13(11)20/h4-6,9,14H,2-3,7H2,1H3/t9-,14-/m0/s1
InChIKeyQDGSCAHJAVBWLJ-XPTSAGLGSA-N
XLogP3.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.01
LogP ≤ 53.97
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

ethyl (3aS,6aS)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259917
ethyl 2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 51359082
ethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259913
ethyl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259916
propan-2-yl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259926
propan-2-yl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259929
ethyl 2-[(3R)-1-[bis(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 139260049
ethyl 2-[(3R)-1-[(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 139260056
ethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 139260060
ethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate
CID 139260062

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
The IUPAC name of ethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate (CID 139259925) is ethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
The canonical SMILES for ethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate is CCOC(=O)C1=CC[C@@H]2C(=O)N(Cc3c(Br)cc(Br)cc3Br)C(=O)[C@H]12.
What is the InChIKey of ethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
The InChIKey is QDGSCAHJAVBWLJ-XPTSAGLGSA-N. The full InChI is InChI=1S/C17H14Br3NO4/c1-2-25-17(24)10-4-3-9-14(10)16(23)21(15(9)22)7-11-12(19)5-8(18)6-13(11)20/h4-6,9,14H,2-3,7H2,1H3/t9-,14-/m0/s1.
What are the key properties of ethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
ethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate has a molecular weight of 536.01 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate is sourced from PubChem (CID 139259925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).