(3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid

C18H22N2O4 — CID 166598539

IUPAC(3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid
SMILESC[C@H]1C(=O)N2CCC[C@H]2C(=O)N1C/C=C/c1ccccc1.O=CO
InChIInChI=1S/C17H20N2O2.CH2O2/c1-13-16(20)19-12-6-10-15(19)17(21)18(13)11-5-9-14-7-3-2-4-8-14;2-1-3/h2-5,7-9,13,15H,6,10-12H2,1H3;1H,(H,2,3)/b9-5+;/t13-,15-;/m0./s1
InChIKeyJZXYMYGSQPFMAF-LNANHIIHSA-N
MW330.38 g/mol
LogP1.62
Rot. Bonds3

About (3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid

(3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid (PubChem CID 166598539) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid.

Molecular Properties

Compound Name(3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid
PubChem CID166598539
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid
SMILESC[C@H]1C(=O)N2CCC[C@H]2C(=O)N1C/C=C/c1ccccc1.O=CO
InChIInChI=1S/C17H20N2O2.CH2O2/c1-13-16(20)19-12-6-10-15(19)17(21)18(13)11-5-9-14-7-3-2-4-8-14;2-1-3/h2-5,7-9,13,15H,6,10-12H2,1H3;1H,(H,2,3)/b9-5+;/t13-,15-;/m0./s1
InChIKeyJZXYMYGSQPFMAF-LNANHIIHSA-N
XLogP1.62
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid
CID 166599107
(3S,8aS)-3-methyl-2-[(4-phenylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165428592
(3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 164689519
5-hydroxy-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-one
CID 139246718
(3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid
CID 171322080
2-(2,2-dicyclopropylethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79925885
(3S,8aS)-3-benzyl-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 3082463
1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylic acid
CID 43442189
(3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165418413
3-phenyl-2-propyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944384
(3S,8aR)-2-[(3-chlorophenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165418821
(3S,8aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165426750

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid?
The IUPAC name of (3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid (CID 166598539) is (3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid.
What is the SMILES notation for (3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid?
The canonical SMILES for (3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid is C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1C/C=C/c1ccccc1.O=CO.
What is the InChIKey of (3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid?
The InChIKey is JZXYMYGSQPFMAF-LNANHIIHSA-N. The full InChI is InChI=1S/C17H20N2O2.CH2O2/c1-13-16(20)19-12-6-10-15(19)17(21)18(13)11-5-9-14-7-3-2-4-8-14;2-1-3/h2-5,7-9,13,15H,6,10-12H2,1H3;1H,(H,2,3)/b9-5+;/t13-,15-;/m0./s1.
What are the key properties of (3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid?
(3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid has a molecular weight of 330.38 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid is sourced from PubChem (CID 166598539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).