(8aS)-2-(2-hydroxy-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C15H18N2O3 — CID 129395716

IUPAC(8aS)-2-(2-hydroxy-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCc1cccc(C(=O)N2CCN3C(=O)CC[C@H]3C2)c1O
InChIInChI=1S/C15H18N2O3/c1-10-3-2-4-12(14(10)19)15(20)16-7-8-17-11(9-16)5-6-13(17)18/h2-4,11,19H,5-9H2,1H3/t11-/m0/s1
InChIKeyMQTRYDMHHVHGIB-NSHDSACASA-N
MW274.32 g/mol
LogP1.15
Rot. Bonds1

About (8aS)-2-(2-hydroxy-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

(8aS)-2-(2-hydroxy-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 129395716) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (8aS)-2-(2-hydroxy-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name(8aS)-2-(2-hydroxy-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID129395716
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(8aS)-2-(2-hydroxy-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCc1cccc(C(=O)N2CCN3C(=O)CC[C@H]3C2)c1O
InChIInChI=1S/C15H18N2O3/c1-10-3-2-4-12(14(10)19)15(20)16-7-8-17-11(9-16)5-6-13(17)18/h2-4,11,19H,5-9H2,1H3/t11-/m0/s1
InChIKeyMQTRYDMHHVHGIB-NSHDSACASA-N
XLogP1.15
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-(2-hydroxy-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of (8aS)-2-(2-hydroxy-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 129395716) is (8aS)-2-(2-hydroxy-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for (8aS)-2-(2-hydroxy-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for (8aS)-2-(2-hydroxy-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is Cc1cccc(C(=O)N2CCN3C(=O)CC[C@H]3C2)c1O.
What is the InChIKey of (8aS)-2-(2-hydroxy-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is MQTRYDMHHVHGIB-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10-3-2-4-12(14(10)19)15(20)16-7-8-17-11(9-16)5-6-13(17)18/h2-4,11,19H,5-9H2,1H3/t11-/m0/s1.
What are the key properties of (8aS)-2-(2-hydroxy-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
(8aS)-2-(2-hydroxy-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 274.32 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-(2-hydroxy-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 129395716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).