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

C17H16BrNO4 — CID 139259916

IUPACethyl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
SMILESCCOC(=O)C1=CC[C@@H]2C(=O)N(Cc3ccc(Br)cc3)C(=O)[C@H]12
InChIInChI=1S/C17H16BrNO4/c1-2-23-17(22)13-8-7-12-14(13)16(21)19(15(12)20)9-10-3-5-11(18)6-4-10/h3-6,8,12,14H,2,7,9H2,1H3/t12-,14-/m0/s1
InChIKeyUFJNWQMAWRDNOO-JSGCOSHPSA-N
MW378.22 g/mol
LogP2.44
Rot. Bonds4

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

ethyl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate (PubChem CID 139259916) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is ethyl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
PubChem CID139259916
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Nameethyl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
SMILESCCOC(=O)C1=CC[C@@H]2C(=O)N(Cc3ccc(Br)cc3)C(=O)[C@H]12
InChIInChI=1S/C17H16BrNO4/c1-2-23-17(22)13-8-7-12-14(13)16(21)19(15(12)20)9-10-3-5-11(18)6-4-10/h3-6,8,12,14H,2,7,9H2,1H3/t12-,14-/m0/s1
InChIKeyUFJNWQMAWRDNOO-JSGCOSHPSA-N
XLogP2.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 52.44
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
propan-2-yl (3aS,6aS)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259930
ethyl 2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 51359082
(3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione
CID 139260063
ethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259913
ethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259925
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-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 139260043
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
The IUPAC name of ethyl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate (CID 139259916) is ethyl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
The canonical SMILES for ethyl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate is CCOC(=O)C1=CC[C@@H]2C(=O)N(Cc3ccc(Br)cc3)C(=O)[C@H]12.
What is the InChIKey of ethyl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
The InChIKey is UFJNWQMAWRDNOO-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-2-23-17(22)13-8-7-12-14(13)16(21)19(15(12)20)9-10-3-5-11(18)6-4-10/h3-6,8,12,14H,2,7,9H2,1H3/t12-,14-/m0/s1.
What are the key properties of ethyl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
ethyl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate has a molecular weight of 378.22 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate is sourced from PubChem (CID 139259916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).