methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrazine-2-carboxylate

C15H21N3O3 — CID 165427745

IUPACmethyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrazine-2-carboxylate
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2c1cnc(C(=O)OC)cn1
InChIInChI=1S/C15H21N3O3/c1-3-15(9-19)6-10-4-5-12(15)18(10)13-8-16-11(7-17-13)14(20)21-2/h7-8,10,12,19H,3-6,9H2,1-2H3/t10-,12+,15-/m1/s1
InChIKeyRUBUPLGPOATBJB-IFUGULHKSA-N
MW291.35 g/mol
LogP1.39
Rot. Bonds4

About methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrazine-2-carboxylate

methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrazine-2-carboxylate (PubChem CID 165427745) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrazine-2-carboxylate
PubChem CID165427745
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrazine-2-carboxylate
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2c1cnc(C(=O)OC)cn1
InChIInChI=1S/C15H21N3O3/c1-3-15(9-19)6-10-4-5-12(15)18(10)13-8-16-11(7-17-13)14(20)21-2/h7-8,10,12,19H,3-6,9H2,1-2H3/t10-,12+,15-/m1/s1
InChIKeyRUBUPLGPOATBJB-IFUGULHKSA-N
XLogP1.39
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrazine-2-carboxylate with MolForge

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Related Compounds

Methyl 6-[methyl-(2-methylcyclohexyl)amino]pyrazine-2-carboxylate
CID 66449294
6-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
CID 66450509
Methyl 6-(2-cyclopentylpyrrolidin-1-yl)pyrazine-2-carboxylate
CID 66450885
3-Ethyl-1-(6-methoxycarbonylpyrazin-2-yl)pyrrolidine-3-carboxylic acid
CID 66455027
1-(6-Methoxycarbonylpyrazin-2-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 66455226
7-(6-Methoxycarbonylpyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 66455442
Methyl 6-[[1-(hydroxymethyl)cyclohexyl]amino]pyrazine-2-carboxylate
CID 66455737
Methyl 6-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]pyrazine-2-carboxylate
CID 66455931
Methyl 6-[2-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate
CID 66456002
Methyl 6-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylate
CID 66456369
Methyl 6-[methyl-(3-methylcyclohexyl)amino]pyrazine-2-carboxylate
CID 66456646
Methyl 6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pyrazine-2-carboxylate
CID 66456799

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrazine-2-carboxylate (CID 165427745) is methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrazine-2-carboxylate is CC[C@]1(CO)C[C@H]2CC[C@@H]1N2c1cnc(C(=O)OC)cn1.
What is the InChIKey of methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrazine-2-carboxylate?
The InChIKey is RUBUPLGPOATBJB-IFUGULHKSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-15(9-19)6-10-4-5-12(15)18(10)13-8-16-11(7-17-13)14(20)21-2/h7-8,10,12,19H,3-6,9H2,1-2H3/t10-,12+,15-/m1/s1.
What are the key properties of methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrazine-2-carboxylate?
methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrazine-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 165427745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).