2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid

C15H15N3O4 — CID 167809627

IUPAC2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid
SMILESO=C(O)Cn1ccnc(NCc2ccc3c(c2)CCO3)c1=O
InChIInChI=1S/C15H15N3O4/c19-13(20)9-18-5-4-16-14(15(18)21)17-8-10-1-2-12-11(7-10)3-6-22-12/h1-2,4-5,7H,3,6,8-9H2,(H,16,17)(H,19,20)
InChIKeyQVADPDIAOAKXBB-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.87
Rot. Bonds5

About 2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid

2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid (PubChem CID 167809627) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid
PubChem CID167809627
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid
SMILESO=C(O)Cn1ccnc(NCc2ccc3c(c2)CCO3)c1=O
InChIInChI=1S/C15H15N3O4/c19-13(20)9-18-5-4-16-14(15(18)21)17-8-10-1-2-12-11(7-10)3-6-22-12/h1-2,4-5,7H,3,6,8-9H2,(H,16,17)(H,19,20)
InChIKeyQVADPDIAOAKXBB-UHFFFAOYSA-N
XLogP0.87
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(1-methylbenzimidazol-5-yl)methylamino]-2-oxopyrazin-1-yl]acetic acid
CID 167923829
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
(E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid
CID 115177230
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-4-carboxamide;hydrochloride
CID 110787070
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-sulfanylacetamide
CID 115167217
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid
CID 65059771
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid
CID 65055694
(2R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 126446067
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dimethylaniline
CID 43804100

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid?
The IUPAC name of 2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid (CID 167809627) is 2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid is O=C(O)Cn1ccnc(NCc2ccc3c(c2)CCO3)c1=O.
What is the InChIKey of 2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid?
The InChIKey is QVADPDIAOAKXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c19-13(20)9-18-5-4-16-14(15(18)21)17-8-10-1-2-12-11(7-10)3-6-22-12/h1-2,4-5,7H,3,6,8-9H2,(H,16,17)(H,19,20).
What are the key properties of 2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid?
2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid has a molecular weight of 301.30 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid is sourced from PubChem (CID 167809627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).