[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate

C15H15N5O6 — CID 39965197

IUPAC[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)c1nccnc1N
InChIInChI=1S/C15H15N5O6/c1-8(26-15(22)12-13(16)18-6-5-17-12)14(21)19-10-4-3-9(20(23)24)7-11(10)25-2/h3-8H,1-2H3,(H2,16,18)(H,19,21)/t8-/m1/s1
InChIKeyXPPMPVRURZBWLT-MRVPVSSYSA-N
MW361.31 g/mol
LogP1.16
Rot. Bonds6

About [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate

[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate (PubChem CID 39965197) has the molecular formula C15H15N5O6 and a molecular weight of 361.31 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
PubChem CID39965197
Molecular FormulaC15H15N5O6
Molecular Weight361.31 g/mol
Exact Mass361.10
IUPAC Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)c1nccnc1N
InChIInChI=1S/C15H15N5O6/c1-8(26-15(22)12-13(16)18-6-5-17-12)14(21)19-10-4-3-9(20(23)24)7-11(10)25-2/h3-8H,1-2H3,(H2,16,18)(H,19,21)/t8-/m1/s1
InChIKeyXPPMPVRURZBWLT-MRVPVSSYSA-N
XLogP1.16
TPSA159.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7995141
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017654
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708857
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7956503
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814866
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558658
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018796
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631546
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864213
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534237
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7505963

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate?
The IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate (CID 39965197) is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)c1nccnc1N.
What is the InChIKey of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate?
The InChIKey is XPPMPVRURZBWLT-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H15N5O6/c1-8(26-15(22)12-13(16)18-6-5-17-12)14(21)19-10-4-3-9(20(23)24)7-11(10)25-2/h3-8H,1-2H3,(H2,16,18)(H,19,21)/t8-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate?
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate has a molecular weight of 361.31 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 39965197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).