methyl (6S,8R)-1,3-dichloro-8-methyl-4-oxo-8-prop-2-enyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate

C13H14Cl2N2O3 — CID 71567351

IUPACmethyl (6S,8R)-1,3-dichloro-8-methyl-4-oxo-8-prop-2-enyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate
SMILESC=CC[C@]1(C)C[C@@H](C(=O)OC)n2c1c(Cl)nc(Cl)c2=O
InChIInChI=1S/C13H14Cl2N2O3/c1-4-5-13(2)6-7(12(19)20-3)17-8(13)9(14)16-10(15)11(17)18/h4,7H,1,5-6H2,2-3H3/t7-,13+/m0/s1
InChIKeyXXFJLYRQGLYGRM-WPPNPWJKSA-N
MW317.17 g/mol
LogP2.50
Rot. Bonds3

About methyl (6S,8R)-1,3-dichloro-8-methyl-4-oxo-8-prop-2-enyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate

methyl (6S,8R)-1,3-dichloro-8-methyl-4-oxo-8-prop-2-enyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate (PubChem CID 71567351) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is methyl (6S,8R)-1,3-dichloro-8-methyl-4-oxo-8-prop-2-enyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S,8R)-1,3-dichloro-8-methyl-4-oxo-8-prop-2-enyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate
PubChem CID71567351
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Namemethyl (6S,8R)-1,3-dichloro-8-methyl-4-oxo-8-prop-2-enyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate
SMILESC=CC[C@]1(C)C[C@@H](C(=O)OC)n2c1c(Cl)nc(Cl)c2=O
InChIInChI=1S/C13H14Cl2N2O3/c1-4-5-13(2)6-7(12(19)20-3)17-8(13)9(14)16-10(15)11(17)18/h4,7H,1,5-6H2,2-3H3/t7-,13+/m0/s1
InChIKeyXXFJLYRQGLYGRM-WPPNPWJKSA-N
XLogP2.50
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6S,8R)-1,3-dichloro-8-methyl-4-oxo-8-prop-2-enyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate?
The IUPAC name of methyl (6S,8R)-1,3-dichloro-8-methyl-4-oxo-8-prop-2-enyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate (CID 71567351) is methyl (6S,8R)-1,3-dichloro-8-methyl-4-oxo-8-prop-2-enyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate.
What is the SMILES notation for methyl (6S,8R)-1,3-dichloro-8-methyl-4-oxo-8-prop-2-enyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate?
The canonical SMILES for methyl (6S,8R)-1,3-dichloro-8-methyl-4-oxo-8-prop-2-enyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate is C=CC[C@]1(C)C[C@@H](C(=O)OC)n2c1c(Cl)nc(Cl)c2=O.
What is the InChIKey of methyl (6S,8R)-1,3-dichloro-8-methyl-4-oxo-8-prop-2-enyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate?
The InChIKey is XXFJLYRQGLYGRM-WPPNPWJKSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-4-5-13(2)6-7(12(19)20-3)17-8(13)9(14)16-10(15)11(17)18/h4,7H,1,5-6H2,2-3H3/t7-,13+/m0/s1.
What are the key properties of methyl (6S,8R)-1,3-dichloro-8-methyl-4-oxo-8-prop-2-enyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate?
methyl (6S,8R)-1,3-dichloro-8-methyl-4-oxo-8-prop-2-enyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate has a molecular weight of 317.17 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,8R)-1,3-dichloro-8-methyl-4-oxo-8-prop-2-enyl-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylate is sourced from PubChem (CID 71567351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).