2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid

C15H16N2O5 — CID 168989734

IUPAC2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid
SMILESCC1C(c2ccc3c(c2)OCO3)=N[C@@H](CC(=O)O)C(=O)N1C
InChIInChI=1S/C15H16N2O5/c1-8-14(9-3-4-11-12(5-9)22-7-21-11)16-10(6-13(18)19)15(20)17(8)2/h3-5,8,10H,6-7H2,1-2H3,(H,18,19)/t8?,10-/m0/s1
InChIKeyLTTAQMBASOXSOC-HTLJXXAVSA-N
MW304.30 g/mol
LogP0.91
Rot. Bonds3

About 2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid

2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid (PubChem CID 168989734) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid
PubChem CID168989734
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid
SMILESCC1C(c2ccc3c(c2)OCO3)=N[C@@H](CC(=O)O)C(=O)N1C
InChIInChI=1S/C15H16N2O5/c1-8-14(9-3-4-11-12(5-9)22-7-21-11)16-10(6-13(18)19)15(20)17(8)2/h3-5,8,10H,6-7H2,1-2H3,(H,18,19)/t8?,10-/m0/s1
InChIKeyLTTAQMBASOXSOC-HTLJXXAVSA-N
XLogP0.91
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one
CID 168989699
(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one
CID 168990216
2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid
CID 82302087
5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid
CID 82204853
2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
CID 3079868
4-(1,3-benzodioxol-5-yl)-5-(2,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl)-1,2-oxazole-3-carboxylic acid
CID 136505071
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174
2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 82369332
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
methyl 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate
CID 21050729
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4522614
2-[4-(1,3-benzodioxol-5-yl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 82027984

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid (CID 168989734) is 2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid is CC1C(c2ccc3c(c2)OCO3)=N[C@@H](CC(=O)O)C(=O)N1C.
What is the InChIKey of 2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid?
The InChIKey is LTTAQMBASOXSOC-HTLJXXAVSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-8-14(9-3-4-11-12(5-9)22-7-21-11)16-10(6-13(18)19)15(20)17(8)2/h3-5,8,10H,6-7H2,1-2H3,(H,18,19)/t8?,10-/m0/s1.
What are the key properties of 2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid?
2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid has a molecular weight of 304.30 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid is sourced from PubChem (CID 168989734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).