methyl (6R,7S)-6-(2-bromo-5-methoxyphenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C19H23BrN2O5 — CID 134578577

IUPACmethyl (6R,7S)-6-(2-bromo-5-methoxyphenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)[C@@]1(C)CC2C(=O)N(C)C(C)C(=O)N2[C@H]1c1cc(OC)ccc1Br
InChIInChI=1S/C19H23BrN2O5/c1-10-16(23)22-14(17(24)21(10)3)9-19(2,18(25)27-5)15(22)12-8-11(26-4)6-7-13(12)20/h6-8,10,14-15H,9H2,1-5H3/t10?,14?,15-,19-/m0/s1
InChIKeyKSPCDWMJWGAMPG-IOWVUCIQSA-N
MW439.31 g/mol
LogP2.14
Rot. Bonds3

About methyl (6R,7S)-6-(2-bromo-5-methoxyphenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate

methyl (6R,7S)-6-(2-bromo-5-methoxyphenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 134578577) has the molecular formula C19H23BrN2O5 and a molecular weight of 439.31 g/mol. Its IUPAC name is methyl (6R,7S)-6-(2-bromo-5-methoxyphenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7S)-6-(2-bromo-5-methoxyphenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID134578577
Molecular FormulaC19H23BrN2O5
Molecular Weight439.31 g/mol
Exact Mass438.08
IUPAC Namemethyl (6R,7S)-6-(2-bromo-5-methoxyphenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)[C@@]1(C)CC2C(=O)N(C)C(C)C(=O)N2[C@H]1c1cc(OC)ccc1Br
InChIInChI=1S/C19H23BrN2O5/c1-10-16(23)22-14(17(24)21(10)3)9-19(2,18(25)27-5)15(22)12-8-11(26-4)6-7-13(12)20/h6-8,10,14-15H,9H2,1-5H3/t10?,14?,15-,19-/m0/s1
InChIKeyKSPCDWMJWGAMPG-IOWVUCIQSA-N
XLogP2.14
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (6R,7S)-6-(2-bromo-5-methoxyphenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S)-6-(2-bromo-5-methoxyphenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of methyl (6R,7S)-6-(2-bromo-5-methoxyphenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 134578577) is methyl (6R,7S)-6-(2-bromo-5-methoxyphenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl (6R,7S)-6-(2-bromo-5-methoxyphenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl (6R,7S)-6-(2-bromo-5-methoxyphenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate is COC(=O)[C@@]1(C)CC2C(=O)N(C)C(C)C(=O)N2[C@H]1c1cc(OC)ccc1Br.
What is the InChIKey of methyl (6R,7S)-6-(2-bromo-5-methoxyphenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is KSPCDWMJWGAMPG-IOWVUCIQSA-N. The full InChI is InChI=1S/C19H23BrN2O5/c1-10-16(23)22-14(17(24)21(10)3)9-19(2,18(25)27-5)15(22)12-8-11(26-4)6-7-13(12)20/h6-8,10,14-15H,9H2,1-5H3/t10?,14?,15-,19-/m0/s1.
What are the key properties of methyl (6R,7S)-6-(2-bromo-5-methoxyphenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (6R,7S)-6-(2-bromo-5-methoxyphenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 439.31 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S)-6-(2-bromo-5-methoxyphenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 134578577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).