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

C14H16N2O3 — CID 14914605

IUPAC(7R,8aS)-2-benzyl-7-hydroxy-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@@H]2C[C@@H](O)CN2C(=O)CN1Cc1ccccc1
InChIInChI=1S/C14H16N2O3/c17-11-6-12-14(19)15(9-13(18)16(12)8-11)7-10-4-2-1-3-5-10/h1-5,11-12,17H,6-9H2/t11-,12+/m1/s1
InChIKeyKUCDEHRBENETSA-NEPJUHHUSA-N
MW260.29 g/mol
LogP-0.01
Rot. Bonds2

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

(7R,8aS)-2-benzyl-7-hydroxy-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 14914605) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (7R,8aS)-2-benzyl-7-hydroxy-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(7R,8aS)-2-benzyl-7-hydroxy-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID14914605
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(7R,8aS)-2-benzyl-7-hydroxy-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@@H]2C[C@@H](O)CN2C(=O)CN1Cc1ccccc1
InChIInChI=1S/C14H16N2O3/c17-11-6-12-14(19)15(9-13(18)16(12)8-11)7-10-4-2-1-3-5-10/h1-5,11-12,17H,6-9H2/t11-,12+/m1/s1
InChIKeyKUCDEHRBENETSA-NEPJUHHUSA-N
XLogP-0.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-benzyl-7-hydroxy-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (7R,8aS)-2-benzyl-7-hydroxy-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 14914605) is (7R,8aS)-2-benzyl-7-hydroxy-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (7R,8aS)-2-benzyl-7-hydroxy-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (7R,8aS)-2-benzyl-7-hydroxy-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is O=C1[C@@H]2C[C@@H](O)CN2C(=O)CN1Cc1ccccc1.
What is the InChIKey of (7R,8aS)-2-benzyl-7-hydroxy-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is KUCDEHRBENETSA-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-11-6-12-14(19)15(9-13(18)16(12)8-11)7-10-4-2-1-3-5-10/h1-5,11-12,17H,6-9H2/t11-,12+/m1/s1.
What are the key properties of (7R,8aS)-2-benzyl-7-hydroxy-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(7R,8aS)-2-benzyl-7-hydroxy-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 260.29 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-benzyl-7-hydroxy-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 14914605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).