[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-(2-bicyclo[3.3.1]nonanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate

C23H32N2O3 — CID 166764603

IUPAC[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-(2-bicyclo[3.3.1]nonanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2)c1c(C2CCC3CCCC2C3)noc1C1CC1
InChIInChI=1S/C23H32N2O3/c26-23(27-18-11-16-7-8-17(12-18)24-16)20-21(25-28-22(20)14-5-6-14)19-9-4-13-2-1-3-15(19)10-13/h13-19,24H,1-12H2/t13?,15?,16-,17+,18?,19?
InChIKeyAWMVUDWFXOMGKA-CMRYPFNKSA-N
MW384.52 g/mol
LogP4.68
Rot. Bonds4

About [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-(2-bicyclo[3.3.1]nonanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate

[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-(2-bicyclo[3.3.1]nonanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate (PubChem CID 166764603) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-(2-bicyclo[3.3.1]nonanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-(2-bicyclo[3.3.1]nonanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate
PubChem CID166764603
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-(2-bicyclo[3.3.1]nonanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2)c1c(C2CCC3CCCC2C3)noc1C1CC1
InChIInChI=1S/C23H32N2O3/c26-23(27-18-11-16-7-8-17(12-18)24-16)20-21(25-28-22(20)14-5-6-14)19-9-4-13-2-1-3-15(19)10-13/h13-19,24H,1-12H2/t13?,15?,16-,17+,18?,19?
InChIKeyAWMVUDWFXOMGKA-CMRYPFNKSA-N
XLogP4.68
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-(2-bicyclo[3.3.1]nonanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-(2-bicyclo[3.3.1]nonanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate (CID 166764603) is [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-(2-bicyclo[3.3.1]nonanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-(2-bicyclo[3.3.1]nonanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-(2-bicyclo[3.3.1]nonanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate is O=C(OC1C[C@H]2CC[C@@H](C1)N2)c1c(C2CCC3CCCC2C3)noc1C1CC1.
What is the InChIKey of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-(2-bicyclo[3.3.1]nonanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate?
The InChIKey is AWMVUDWFXOMGKA-CMRYPFNKSA-N. The full InChI is InChI=1S/C23H32N2O3/c26-23(27-18-11-16-7-8-17(12-18)24-16)20-21(25-28-22(20)14-5-6-14)19-9-4-13-2-1-3-15(19)10-13/h13-19,24H,1-12H2/t13?,15?,16-,17+,18?,19?.
What are the key properties of [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-(2-bicyclo[3.3.1]nonanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate?
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-(2-bicyclo[3.3.1]nonanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 3-(2-bicyclo[3.3.1]nonanyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 166764603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).