5-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-phenyl-1,2-oxazole

C16H18N2O — CID 45180404

IUPAC5-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-phenyl-1,2-oxazole
SMILESc1ccc(-c2cc(CN3C[C@H]4CC[C@H]3C4)on2)cc1
InChIInChI=1S/C16H18N2O/c1-2-4-13(5-3-1)16-9-15(19-17-16)11-18-10-12-6-7-14(18)8-12/h1-5,9,12,14H,6-8,10-11H2/t12-,14-/m0/s1
InChIKeyCLLMMMZJCDTBDP-JSGCOSHPSA-N
MW254.33 g/mol
LogP3.33
Rot. Bonds3

About 5-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-phenyl-1,2-oxazole

5-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-phenyl-1,2-oxazole (PubChem CID 45180404) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Name5-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-phenyl-1,2-oxazole
PubChem CID45180404
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name5-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-phenyl-1,2-oxazole
SMILESc1ccc(-c2cc(CN3C[C@H]4CC[C@H]3C4)on2)cc1
InChIInChI=1S/C16H18N2O/c1-2-4-13(5-3-1)16-9-15(19-17-16)11-18-10-12-6-7-14(18)8-12/h1-5,9,12,14H,6-8,10-11H2/t12-,14-/m0/s1
InChIKeyCLLMMMZJCDTBDP-JSGCOSHPSA-N
XLogP3.33
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-phenyl-1,2-oxazole?
The IUPAC name of 5-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-phenyl-1,2-oxazole (CID 45180404) is 5-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-phenyl-1,2-oxazole.
What is the SMILES notation for 5-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-phenyl-1,2-oxazole?
The canonical SMILES for 5-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-phenyl-1,2-oxazole is c1ccc(-c2cc(CN3C[C@H]4CC[C@H]3C4)on2)cc1.
What is the InChIKey of 5-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-phenyl-1,2-oxazole?
The InChIKey is CLLMMMZJCDTBDP-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H18N2O/c1-2-4-13(5-3-1)16-9-15(19-17-16)11-18-10-12-6-7-14(18)8-12/h1-5,9,12,14H,6-8,10-11H2/t12-,14-/m0/s1.
What are the key properties of 5-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-phenyl-1,2-oxazole?
5-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-phenyl-1,2-oxazole has a molecular weight of 254.33 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-phenyl-1,2-oxazole is sourced from PubChem (CID 45180404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).