2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid

C9H13N3O4 — CID 143060846

IUPAC2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid
SMILESNC1CC2C(=O)N[C@@H](CC(=O)O)C(=O)N2C1
InChIInChI=1S/C9H13N3O4/c10-4-1-6-8(15)11-5(2-7(13)14)9(16)12(6)3-4/h4-6H,1-3,10H2,(H,11,15)(H,13,14)/t4?,5-,6?/m0/s1
InChIKeyAXYDZENUYXMILI-XRVVJQKQSA-N
MW227.22 g/mol
LogP-2.11
Rot. Bonds2

About 2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid

2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid (PubChem CID 143060846) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid
PubChem CID143060846
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid
SMILESNC1CC2C(=O)N[C@@H](CC(=O)O)C(=O)N2C1
InChIInChI=1S/C9H13N3O4/c10-4-1-6-8(15)11-5(2-7(13)14)9(16)12(6)3-4/h4-6H,1-3,10H2,(H,11,15)(H,13,14)/t4?,5-,6?/m0/s1
InChIKeyAXYDZENUYXMILI-XRVVJQKQSA-N
XLogP-2.11
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126460614
2-(3,6-dioxopiperazin-2-yl)acetic acid
CID 67867045
2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid
CID 7408478
3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid
CID 169441260
(3S,7R,8aS)-7-hydroxy-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 131924611
1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea
CID 126460985
2-[(1R,4S,8R,10S,13S,16S,34S)-8-amino-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide
CID 171048912
2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid
CID 90249022
(3S)-8-amino-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
CID 82398956
2-[(4S)-1-(2-ethoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
CID 134107553
(3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 57396106
2-[(7S)-2-[3-(diaminomethylideneamino)propyl]-3,6,9-trioxospiro[4,7,8,9a-tetrahydropyrazino[1,2-a]pyrazine-1,1'-cyclopropane]-7-yl]acetic acid
CID 25135544

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid (CID 143060846) is 2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid is NC1CC2C(=O)N[C@@H](CC(=O)O)C(=O)N2C1.
What is the InChIKey of 2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid?
The InChIKey is AXYDZENUYXMILI-XRVVJQKQSA-N. The full InChI is InChI=1S/C9H13N3O4/c10-4-1-6-8(15)11-5(2-7(13)14)9(16)12(6)3-4/h4-6H,1-3,10H2,(H,11,15)(H,13,14)/t4?,5-,6?/m0/s1.
What are the key properties of 2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid?
2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid has a molecular weight of 227.22 g/mol, XLogP of -2.11, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid is sourced from PubChem (CID 143060846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).