(3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C17H22N2O4 — CID 137342125

IUPAC(3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1cccc(OCC(=O)N2C[C@H]3CCCN3C(=O)[C@H]2C)c1
InChIInChI=1S/C17H22N2O4/c1-12-17(21)18-8-4-5-13(18)10-19(12)16(20)11-23-15-7-3-6-14(9-15)22-2/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyHITDLGAQZLTOFA-CHWSQXEVSA-N
MW318.37 g/mol
LogP1.30
Rot. Bonds4

About (3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137342125) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137342125
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1cccc(OCC(=O)N2C[C@H]3CCCN3C(=O)[C@H]2C)c1
InChIInChI=1S/C17H22N2O4/c1-12-17(21)18-8-4-5-13(18)10-19(12)16(20)11-23-15-7-3-6-14(9-15)22-2/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyHITDLGAQZLTOFA-CHWSQXEVSA-N
XLogP1.30
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 39165023
2-(3-methoxyphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124574816
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 124687501
2-(3-methoxyphenoxy)-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 94611215
(3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129469043
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 124687485
(3S,8aR)-2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335564
(3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335742
(3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137336254
2-(3-chlorophenoxy)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 35604202
1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 155499186

Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137342125) is (3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is COc1cccc(OCC(=O)N2C[C@H]3CCCN3C(=O)[C@H]2C)c1.
What is the InChIKey of (3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is HITDLGAQZLTOFA-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12-17(21)18-8-4-5-13(18)10-19(12)16(20)11-23-15-7-3-6-14(9-15)22-2/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 318.37 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137342125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).