(3R,8aS)-3-[(S)-hydroxy(phenyl)methyl]-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C20H20N2O3 — CID 11131500

IUPAC(3R,8aS)-3-[(S)-hydroxy(phenyl)methyl]-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@@H]([C@@H](O)c2ccccc2)N(c2ccccc2)C(=O)[C@@H]2CCCN12
InChIInChI=1S/C20H20N2O3/c23-18(14-8-3-1-4-9-14)17-20(25)21-13-7-12-16(21)19(24)22(17)15-10-5-2-6-11-15/h1-6,8-11,16-18,23H,7,12-13H2/t16-,17+,18-/m0/s1
InChIKeyFXGFUYHCCLUVRT-KSZLIROESA-N
MW336.39 g/mol
LogP2.13
Rot. Bonds3

About (3R,8aS)-3-[(S)-hydroxy(phenyl)methyl]-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

(3R,8aS)-3-[(S)-hydroxy(phenyl)methyl]-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 11131500) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3R,8aS)-3-[(S)-hydroxy(phenyl)methyl]-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3R,8aS)-3-[(S)-hydroxy(phenyl)methyl]-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID11131500
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(3R,8aS)-3-[(S)-hydroxy(phenyl)methyl]-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@@H]([C@@H](O)c2ccccc2)N(c2ccccc2)C(=O)[C@@H]2CCCN12
InChIInChI=1S/C20H20N2O3/c23-18(14-8-3-1-4-9-14)17-20(25)21-13-7-12-16(21)19(24)22(17)15-10-5-2-6-11-15/h1-6,8-11,16-18,23H,7,12-13H2/t16-,17+,18-/m0/s1
InChIKeyFXGFUYHCCLUVRT-KSZLIROESA-N
XLogP2.13
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-3-[(S)-hydroxy(phenyl)methyl]-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3R,8aS)-3-[(S)-hydroxy(phenyl)methyl]-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 11131500) is (3R,8aS)-3-[(S)-hydroxy(phenyl)methyl]-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3R,8aS)-3-[(S)-hydroxy(phenyl)methyl]-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3R,8aS)-3-[(S)-hydroxy(phenyl)methyl]-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is O=C1[C@@H]([C@@H](O)c2ccccc2)N(c2ccccc2)C(=O)[C@@H]2CCCN12.
What is the InChIKey of (3R,8aS)-3-[(S)-hydroxy(phenyl)methyl]-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is FXGFUYHCCLUVRT-KSZLIROESA-N. The full InChI is InChI=1S/C20H20N2O3/c23-18(14-8-3-1-4-9-14)17-20(25)21-13-7-12-16(21)19(24)22(17)15-10-5-2-6-11-15/h1-6,8-11,16-18,23H,7,12-13H2/t16-,17+,18-/m0/s1.
What are the key properties of (3R,8aS)-3-[(S)-hydroxy(phenyl)methyl]-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(3R,8aS)-3-[(S)-hydroxy(phenyl)methyl]-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 336.39 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-3-[(S)-hydroxy(phenyl)methyl]-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 11131500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).