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

C19H26N2O4 — CID 137335564

IUPAC(3S,8aR)-2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1ccccc1OC(C)(C)C(=O)N1C[C@H]2CCCN2C(=O)[C@@H]1C
InChIInChI=1S/C19H26N2O4/c1-13-17(22)20-11-7-8-14(20)12-21(13)18(23)19(2,3)25-16-10-6-5-9-15(16)24-4/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3/t13-,14+/m0/s1
InChIKeyLMVPQPORUVAUTM-UONOGXRCSA-N
MW346.43 g/mol
LogP2.07
Rot. Bonds4

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

(3S,8aR)-2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137335564) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3S,8aR)-2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3S,8aR)-2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137335564
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(3S,8aR)-2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1ccccc1OC(C)(C)C(=O)N1C[C@H]2CCCN2C(=O)[C@@H]1C
InChIInChI=1S/C19H26N2O4/c1-13-17(22)20-11-7-8-14(20)12-21(13)18(23)19(2,3)25-16-10-6-5-9-15(16)24-4/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3/t13-,14+/m0/s1
InChIKeyLMVPQPORUVAUTM-UONOGXRCSA-N
XLogP2.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,8aS)-2-[4-(2-methoxyphenyl)benzoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137336793
(3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341951
(3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137336254
(3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335742
(3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337538
(3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342125
1-[(9aR)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one
CID 95123683
(3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137344097
(3S,8aS)-2-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337513
(3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137345840
(3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137338781
2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoic acid
CID 137336203

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (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) is (3S,8aR)-2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3S,8aR)-2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3S,8aR)-2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is COc1ccccc1OC(C)(C)C(=O)N1C[C@H]2CCCN2C(=O)[C@@H]1C.
What is the InChIKey of (3S,8aR)-2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is LMVPQPORUVAUTM-UONOGXRCSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13-17(22)20-11-7-8-14(20)12-21(13)18(23)19(2,3)25-16-10-6-5-9-15(16)24-4/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of (3S,8aR)-2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3S,8aR)-2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 346.43 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137335564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).