methyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

C18H19BrN2O6 — CID 139192624

IUPACmethyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C[C@@]1(C(=O)OC)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2CN1C
InChIInChI=1S/C18H19BrN2O6/c1-20-9-12-14(18(20,17(25)27-3)8-13(22)26-2)16(24)21(15(12)23)11-6-4-10(19)5-7-11/h4-7,12,14H,8-9H2,1-3H3/t12-,14+,18+/m1/s1
InChIKeyOVKBWLFJIHNCOW-IAISJRAMSA-N
MW439.26 g/mol
LogP0.98
Rot. Bonds4

About methyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 139192624) has the molecular formula C18H19BrN2O6 and a molecular weight of 439.26 g/mol. Its IUPAC name is methyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID139192624
Molecular FormulaC18H19BrN2O6
Molecular Weight439.26 g/mol
Exact Mass438.04
IUPAC Namemethyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C[C@@]1(C(=O)OC)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2CN1C
InChIInChI=1S/C18H19BrN2O6/c1-20-9-12-14(18(20,17(25)27-3)8-13(22)26-2)16(24)21(15(12)23)11-6-4-10(19)5-7-11/h4-7,12,14H,8-9H2,1-3H3/t12-,14+,18+/m1/s1
InChIKeyOVKBWLFJIHNCOW-IAISJRAMSA-N
XLogP0.98
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (CID 139192624) is methyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C[C@@]1(C(=O)OC)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2CN1C.
What is the InChIKey of methyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is OVKBWLFJIHNCOW-IAISJRAMSA-N. The full InChI is InChI=1S/C18H19BrN2O6/c1-20-9-12-14(18(20,17(25)27-3)8-13(22)26-2)16(24)21(15(12)23)11-6-4-10(19)5-7-11/h4-7,12,14H,8-9H2,1-3H3/t12-,14+,18+/m1/s1.
What are the key properties of methyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 439.26 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aR,6aS)-5-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)-2-methyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 139192624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).