benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C19H20N2O5 — CID 171938742

IUPACbenzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1cnoc1)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C19H20N2O5/c22-18(15-8-20-26-10-15)14-6-16-11-24-12-17(7-14)21(16)19(23)25-9-13-4-2-1-3-5-13/h1-5,8,10,14,16-17H,6-7,9,11-12H2
InChIKeyXQWRNDYWBZMLFR-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.67
Rot. Bonds4

About benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171938742) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171938742
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namebenzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1cnoc1)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C19H20N2O5/c22-18(15-8-20-26-10-15)14-6-16-11-24-12-17(7-14)21(16)19(23)25-9-13-4-2-1-3-5-13/h1-5,8,10,14,16-17H,6-7,9,11-12H2
InChIKeyXQWRNDYWBZMLFR-UHFFFAOYSA-N
XLogP2.67
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944140
benzyl 7-(3-fluoro-5-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944919
benzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937501
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
benzyl 7-[3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941508
benzyl 7-(2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950958
benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946482
benzyl 7-(quinoline-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941877
benzyl 7-[3-(trifluoromethoxy)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949233
benzyl 7-[4-(difluoromethyl)-3-fluorobenzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941434
benzyl 7-(3-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938328

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171938742) is benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(c1cnoc1)C1CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is XQWRNDYWBZMLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c22-18(15-8-20-26-10-15)14-6-16-11-24-12-17(7-14)21(16)19(23)25-9-13-4-2-1-3-5-13/h1-5,8,10,14,16-17H,6-7,9,11-12H2.
What are the key properties of benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171938742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).