(4S,8aS)-2-butyl-4-propan-2-yl-4,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,3,6-trione

C14H22N2O3 — CID 166445868

IUPAC(4S,8aS)-2-butyl-4-propan-2-yl-4,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,3,6-trione
SMILESCCCCN1C(=O)[C@H](C(C)C)N2C(=O)CC[C@H]2C1=O
InChIInChI=1S/C14H22N2O3/c1-4-5-8-15-13(18)10-6-7-11(17)16(10)12(9(2)3)14(15)19/h9-10,12H,4-8H2,1-3H3/t10-,12-/m0/s1
InChIKeyMALJGGADLTYLFG-JQWIXIFHSA-N
MW266.34 g/mol
LogP1.17
Rot. Bonds4

About (4S,8aS)-2-butyl-4-propan-2-yl-4,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,3,6-trione

(4S,8aS)-2-butyl-4-propan-2-yl-4,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,3,6-trione (PubChem CID 166445868) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4S,8aS)-2-butyl-4-propan-2-yl-4,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,3,6-trione.

Molecular Properties

Compound Name(4S,8aS)-2-butyl-4-propan-2-yl-4,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,3,6-trione
PubChem CID166445868
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name(4S,8aS)-2-butyl-4-propan-2-yl-4,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,3,6-trione
SMILESCCCCN1C(=O)[C@H](C(C)C)N2C(=O)CC[C@H]2C1=O
InChIInChI=1S/C14H22N2O3/c1-4-5-8-15-13(18)10-6-7-11(17)16(10)12(9(2)3)14(15)19/h9-10,12H,4-8H2,1-3H3/t10-,12-/m0/s1
InChIKeyMALJGGADLTYLFG-JQWIXIFHSA-N
XLogP1.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,8aS)-2-butyl-4-propan-2-yl-4,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,3,6-trione?
The IUPAC name of (4S,8aS)-2-butyl-4-propan-2-yl-4,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,3,6-trione (CID 166445868) is (4S,8aS)-2-butyl-4-propan-2-yl-4,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,3,6-trione.
What is the SMILES notation for (4S,8aS)-2-butyl-4-propan-2-yl-4,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,3,6-trione?
The canonical SMILES for (4S,8aS)-2-butyl-4-propan-2-yl-4,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,3,6-trione is CCCCN1C(=O)[C@H](C(C)C)N2C(=O)CC[C@H]2C1=O.
What is the InChIKey of (4S,8aS)-2-butyl-4-propan-2-yl-4,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,3,6-trione?
The InChIKey is MALJGGADLTYLFG-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-5-8-15-13(18)10-6-7-11(17)16(10)12(9(2)3)14(15)19/h9-10,12H,4-8H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of (4S,8aS)-2-butyl-4-propan-2-yl-4,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,3,6-trione?
(4S,8aS)-2-butyl-4-propan-2-yl-4,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,3,6-trione has a molecular weight of 266.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8aS)-2-butyl-4-propan-2-yl-4,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,3,6-trione is sourced from PubChem (CID 166445868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).