benzyl (3R)-3-(hydroxymethyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate

C13H14N2O4 — CID 166045382

IUPACbenzyl (3R)-3-(hydroxymethyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate
SMILESO=C1NC=CN(C(=O)OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C13H14N2O4/c16-8-11-12(17)14-6-7-15(11)13(18)19-9-10-4-2-1-3-5-10/h1-7,11,16H,8-9H2,(H,14,17)/t11-/m1/s1
InChIKeyZYVJDSQAKIMZRX-LLVKDONJSA-N
MW262.26 g/mol
LogP0.59
Rot. Bonds3

About benzyl (3R)-3-(hydroxymethyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate

benzyl (3R)-3-(hydroxymethyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate (PubChem CID 166045382) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is benzyl (3R)-3-(hydroxymethyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-(hydroxymethyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate
PubChem CID166045382
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namebenzyl (3R)-3-(hydroxymethyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate
SMILESO=C1NC=CN(C(=O)OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C13H14N2O4/c16-8-11-12(17)14-6-7-15(11)13(18)19-9-10-4-2-1-3-5-10/h1-7,11,16H,8-9H2,(H,14,17)/t11-/m1/s1
InChIKeyZYVJDSQAKIMZRX-LLVKDONJSA-N
XLogP0.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 18660116
(3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid
CID 68579037
benzyl (2S)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 86333985
benzyl (2R)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 86333984
benzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate
CID 11596001
benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70017837
benzyl (5S)-5-carbamoyl-2-oxoimidazolidine-1-carboxylate
CID 143123458
(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 10108536
benzyl 2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 130138481
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(hydroxymethyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate?
The IUPAC name of benzyl (3R)-3-(hydroxymethyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate (CID 166045382) is benzyl (3R)-3-(hydroxymethyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate.
What is the SMILES notation for benzyl (3R)-3-(hydroxymethyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate?
The canonical SMILES for benzyl (3R)-3-(hydroxymethyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate is O=C1NC=CN(C(=O)OCc2ccccc2)[C@@H]1CO.
What is the InChIKey of benzyl (3R)-3-(hydroxymethyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate?
The InChIKey is ZYVJDSQAKIMZRX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-8-11-12(17)14-6-7-15(11)13(18)19-9-10-4-2-1-3-5-10/h1-7,11,16H,8-9H2,(H,14,17)/t11-/m1/s1.
What are the key properties of benzyl (3R)-3-(hydroxymethyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate?
benzyl (3R)-3-(hydroxymethyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(hydroxymethyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate is sourced from PubChem (CID 166045382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).