(3S)-3-benzyl-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione

C14H14N2O2 — CID 11694412

IUPAC(3S)-3-benzyl-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC=C12
InChIInChI=1S/C14H14N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-7,11H,4,8-9H2,(H,15,17)/t11-/m0/s1
InChIKeyKBPUGNXNHVLBIY-NSHDSACASA-N
MW242.28 g/mol
LogP0.84
Rot. Bonds2

About (3S)-3-benzyl-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S)-3-benzyl-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 11694412) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (3S)-3-benzyl-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S)-3-benzyl-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID11694412
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(3S)-3-benzyl-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC=C12
InChIInChI=1S/C14H14N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-7,11H,4,8-9H2,(H,15,17)/t11-/m0/s1
InChIKeyKBPUGNXNHVLBIY-NSHDSACASA-N
XLogP0.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S)-3-benzyl-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 11694412) is (3S)-3-benzyl-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S)-3-benzyl-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S)-3-benzyl-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC=C12.
What is the InChIKey of (3S)-3-benzyl-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is KBPUGNXNHVLBIY-NSHDSACASA-N. The full InChI is InChI=1S/C14H14N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-7,11H,4,8-9H2,(H,15,17)/t11-/m0/s1.
What are the key properties of (3S)-3-benzyl-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S)-3-benzyl-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 242.28 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 11694412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).