(3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride

C17H24ClN3O3 — CID 154917434

IUPAC(3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride
SMILESC[C@H]1C(=O)N2CCC[C@@H]2CN1C(=O)[C@H](N)Cc1ccc(O)cc1.Cl
InChIInChI=1S/C17H23N3O3.ClH/c1-11-16(22)19-8-2-3-13(19)10-20(11)17(23)15(18)9-12-4-6-14(21)7-5-12;/h4-7,11,13,15,21H,2-3,8-10,18H2,1H3;1H/t11-,13+,15+;/m0./s1
InChIKeyYKEFTKOYHVWCEE-QWMUGUDESA-N
MW353.85 g/mol
LogP0.91
Rot. Bonds3

About (3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride

(3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride (PubChem CID 154917434) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is (3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride.

Molecular Properties

Compound Name(3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride
PubChem CID154917434
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name(3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride
SMILESC[C@H]1C(=O)N2CCC[C@@H]2CN1C(=O)[C@H](N)Cc1ccc(O)cc1.Cl
InChIInChI=1S/C17H23N3O3.ClH/c1-11-16(22)19-8-2-3-13(19)10-20(11)17(23)15(18)9-12-4-6-14(21)7-5-12;/h4-7,11,13,15,21H,2-3,8-10,18H2,1H3;1H/t11-,13+,15+;/m0./s1
InChIKeyYKEFTKOYHVWCEE-QWMUGUDESA-N
XLogP0.91
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride with MolForge

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Related Compounds

(2R)-2-amino-1-(2,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104905282
2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one
CID 77020980
(2S)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 61409766
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
(2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 104905114
(2R)-2-amino-1-(2,5-dimethylmorpholin-4-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104904754
1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102780238
(2R)-2-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 102780518
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
(2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148000
(3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137344097
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107222863

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride?
The IUPAC name of (3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride (CID 154917434) is (3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride.
What is the SMILES notation for (3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride?
The canonical SMILES for (3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride is C[C@H]1C(=O)N2CCC[C@@H]2CN1C(=O)[C@H](N)Cc1ccc(O)cc1.Cl.
What is the InChIKey of (3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride?
The InChIKey is YKEFTKOYHVWCEE-QWMUGUDESA-N. The full InChI is InChI=1S/C17H23N3O3.ClH/c1-11-16(22)19-8-2-3-13(19)10-20(11)17(23)15(18)9-12-4-6-14(21)7-5-12;/h4-7,11,13,15,21H,2-3,8-10,18H2,1H3;1H/t11-,13+,15+;/m0./s1.
What are the key properties of (3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride?
(3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride has a molecular weight of 353.85 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride is sourced from PubChem (CID 154917434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).