(2S)-2-[(2S)-butan-2-yl]-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-b]pyrazine-5-carboxylic acid

C11H15N3O3 — CID 82375694

IUPAC(2S)-2-[(2S)-butan-2-yl]-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-b]pyrazine-5-carboxylic acid
SMILESCC[C@H](C)[C@@H]1Nc2c[nH]c(C(=O)O)c2NC1=O
InChIInChI=1S/C11H15N3O3/c1-3-5(2)7-10(15)14-8-6(13-7)4-12-9(8)11(16)17/h4-5,7,12-13H,3H2,1-2H3,(H,14,15)(H,16,17)/t5-,7-/m0/s1
InChIKeyDMVUTGCKGPMPCS-FSPLSTOPSA-N
MW237.26 g/mol
LogP1.49
Rot. Bonds3

About (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-b]pyrazine-5-carboxylic acid

(2S)-2-[(2S)-butan-2-yl]-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-b]pyrazine-5-carboxylic acid (PubChem CID 82375694) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-b]pyrazine-5-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-butan-2-yl]-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-b]pyrazine-5-carboxylic acid
PubChem CID82375694
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name(2S)-2-[(2S)-butan-2-yl]-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-b]pyrazine-5-carboxylic acid
SMILESCC[C@H](C)[C@@H]1Nc2c[nH]c(C(=O)O)c2NC1=O
InChIInChI=1S/C11H15N3O3/c1-3-5(2)7-10(15)14-8-6(13-7)4-12-9(8)11(16)17/h4-5,7,12-13H,3H2,1-2H3,(H,14,15)(H,16,17)/t5-,7-/m0/s1
InChIKeyDMVUTGCKGPMPCS-FSPLSTOPSA-N
XLogP1.49
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,6S)-3,6-bis[(2R)-butan-2-yl]piperazine-2,5-dione
CID 7076241
3-butan-2-yl-5-chloro-3,4-dihydro-1H-quinoxalin-2-one
CID 79291531
2-butan-2-yl-2,4-dihydro-1H-pyrido[3,4-b]pyrazin-3-one
CID 79291259
3-butan-2-yl-7-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 22427162
3-oxo-2-propan-2-yl-4,6-dihydropyrrolo[3,4-b][1,4]thiazine-5-carboxylic acid
CID 82377413
2-[(2R,5R)-5-[(2R)-butan-2-yl]-3,6-dioxopiperazin-2-yl]acetamide
CID 163061596
3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 139291189
7-butan-2-yl-2-methyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)-7,8-dihydro-5H-pteridin-6-one
CID 91961913
3-butan-2-yl-7-methyl-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-2-one
CID 79306595
3-butan-2-yl-6-methylpiperazine-2,5-dione
CID 45359405
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866
(3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione
CID 131938649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-b]pyrazine-5-carboxylic acid?
The IUPAC name of (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-b]pyrazine-5-carboxylic acid (CID 82375694) is (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-b]pyrazine-5-carboxylic acid.
What is the SMILES notation for (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-b]pyrazine-5-carboxylic acid?
The canonical SMILES for (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-b]pyrazine-5-carboxylic acid is CC[C@H](C)[C@@H]1Nc2c[nH]c(C(=O)O)c2NC1=O.
What is the InChIKey of (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-b]pyrazine-5-carboxylic acid?
The InChIKey is DMVUTGCKGPMPCS-FSPLSTOPSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-3-5(2)7-10(15)14-8-6(13-7)4-12-9(8)11(16)17/h4-5,7,12-13H,3H2,1-2H3,(H,14,15)(H,16,17)/t5-,7-/m0/s1.
What are the key properties of (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-b]pyrazine-5-carboxylic acid?
(2S)-2-[(2S)-butan-2-yl]-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-b]pyrazine-5-carboxylic acid has a molecular weight of 237.26 g/mol, XLogP of 1.49, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-b]pyrazine-5-carboxylic acid is sourced from PubChem (CID 82375694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).