benzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H21N3O4 — CID 171937501

IUPACbenzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1cnccn1)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H21N3O4/c24-19(18-10-21-6-7-22-18)15-8-16-12-26-13-17(9-15)23(16)20(25)27-11-14-4-2-1-3-5-14/h1-7,10,15-17H,8-9,11-13H2
InChIKeyFHXSHCTZHVZFPH-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.48
Rot. Bonds4

About benzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171937501) has the molecular formula C20H21N3O4 and a molecular weight of 367.40 g/mol. Its IUPAC name is benzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171937501
Molecular FormulaC20H21N3O4
Molecular Weight367.40 g/mol
Exact Mass367.15
IUPAC Namebenzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1cnccn1)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H21N3O4/c24-19(18-10-21-6-7-22-18)15-8-16-12-26-13-17(9-15)23(16)20(25)27-11-14-4-2-1-3-5-14/h1-7,10,15-17H,8-9,11-13H2
InChIKeyFHXSHCTZHVZFPH-UHFFFAOYSA-N
XLogP2.48
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937499
benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
benzyl 7-(isoquinoline-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941950
benzyl 7-(2-pyridin-2-ylacetyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945187
benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938742
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944140
benzyl 7-(2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950958
benzyl 7-(quinoline-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941877
benzyl 7-(2-quinolin-8-ylacetyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948633
benzyl 7-(adamantane-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941606
benzyl 7-(2-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938281

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171937501) is benzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(c1cnccn1)C1CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is FHXSHCTZHVZFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-19(18-10-21-6-7-22-18)15-8-16-12-26-13-17(9-15)23(16)20(25)27-11-14-4-2-1-3-5-14/h1-7,10,15-17H,8-9,11-13H2.
What are the key properties of benzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171937501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).