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

C17H23N3O6 — CID 166598440

IUPACformic acid;methyl 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.O=CO
InChIInChI=1S/C16H21N3O4.CH2O2/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;2-1-3/h7-8,10,13,20H,3-6,9H2,1-2H3;1H,(H,2,3)/t10-,13+,16-;/m1./s1
InChIKeySEWBFIHOSOHGOA-LGGAFPCMSA-N
MW365.39 g/mol
LogP0.73
Rot. Bonds4

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

formic acid;methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate (PubChem CID 166598440) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is formic acid;methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameformic acid;methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate
PubChem CID166598440
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Nameformic acid;methyl 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.O=CO
InChIInChI=1S/C16H21N3O4.CH2O2/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;2-1-3/h7-8,10,13,20H,3-6,9H2,1-2H3;1H,(H,2,3)/t10-,13+,16-;/m1./s1
InChIKeySEWBFIHOSOHGOA-LGGAFPCMSA-N
XLogP0.73
TPSA129.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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]carbonyl}-2-pyrazinecarboxylate formate
CID 165422561

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate?
The IUPAC name of formic acid;methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate (CID 166598440) is formic acid;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 formic acid;methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate?
The canonical SMILES for formic acid;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.O=CO.
What is the InChIKey of formic acid;methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate?
The InChIKey is SEWBFIHOSOHGOA-LGGAFPCMSA-N. The full InChI is InChI=1S/C16H21N3O4.CH2O2/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;2-1-3/h7-8,10,13,20H,3-6,9H2,1-2H3;1H,(H,2,3)/t10-,13+,16-;/m1./s1.
What are the key properties of formic acid;methyl 5-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]pyrazine-2-carboxylate?
formic acid;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 365.39 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;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 166598440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).