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

C16H21N3O4 — CID 165422561

IUPACmethyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2C(=O)c1cnc(C(=O)OC)cn1
InChIInChI=1S/C16H21N3O4/c1-3-16(9-20)6-10-4-5-13(16)19(10)14(21)11-7-18-12(8-17-11)15(22)23-2/h7-8,10,13,20H,3-6,9H2,1-2H3/t10-,13+,16-/m1/s1
InChIKeyBMYZRIWPJKRMQW-AKWBHNSASA-N
MW319.36 g/mol
LogP1.03
Rot. Bonds4

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

methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate (PubChem CID 165422561) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate
PubChem CID165422561
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Namemethyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2C(=O)c1cnc(C(=O)OC)cn1
InChIInChI=1S/C16H21N3O4/c1-3-16(9-20)6-10-4-5-13(16)19(10)14(21)11-7-18-12(8-17-11)15(22)23-2/h7-8,10,13,20H,3-6,9H2,1-2H3/t10-,13+,16-/m1/s1
InChIKeyBMYZRIWPJKRMQW-AKWBHNSASA-N
XLogP1.03
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-[(3-Ethoxyspiro[3.5]nonan-1-yl)-methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685779
5-[[1-(2-Methoxyethyl)cyclohexyl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 121918779
methyl 5-[rel-(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-7-yl]-2-pyrazinecarboxylate
CID 165427745
formic acid;methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate
CID 166598440

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate (CID 165422561) is methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate is CC[C@]1(CO)C[C@H]2CC[C@@H]1N2C(=O)c1cnc(C(=O)OC)cn1.
What is the InChIKey of methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate?
The InChIKey is BMYZRIWPJKRMQW-AKWBHNSASA-N. The full InChI is InChI=1S/C16H21N3O4/c1-3-16(9-20)6-10-4-5-13(16)19(10)14(21)11-7-18-12(8-17-11)15(22)23-2/h7-8,10,13,20H,3-6,9H2,1-2H3/t10-,13+,16-/m1/s1.
What are the key properties of methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate?
methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.03, 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]heptane-7-carbonyl]pyrazine-2-carboxylate is sourced from PubChem (CID 165422561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).