5-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1,3-oxazole

C14H14N2O — CID 142422543

IUPAC5-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1,3-oxazole
SMILESc1cc(-c2cnco2)cc(N2C[C@H]3C[C@H]3C2)c1
InChIInChI=1S/C14H14N2O/c1-2-10(14-6-15-9-17-14)5-13(3-1)16-7-11-4-12(11)8-16/h1-3,5-6,9,11-12H,4,7-8H2/t11-,12+
InChIKeyCCNHKWPDUBTCJE-TXEJJXNPSA-N
MW226.28 g/mol
LogP2.80
Rot. Bonds2

About 5-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1,3-oxazole

5-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1,3-oxazole (PubChem CID 142422543) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 5-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1,3-oxazole
PubChem CID142422543
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name5-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1,3-oxazole
SMILESc1cc(-c2cnco2)cc(N2C[C@H]3C[C@H]3C2)c1
InChIInChI=1S/C14H14N2O/c1-2-10(14-6-15-9-17-14)5-13(3-1)16-7-11-4-12(11)8-16/h1-3,5-6,9,11-12H,4,7-8H2/t11-,12+
InChIKeyCCNHKWPDUBTCJE-TXEJJXNPSA-N
XLogP2.80
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1,3-oxazole?
The IUPAC name of 5-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1,3-oxazole (CID 142422543) is 5-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 5-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 5-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1,3-oxazole is c1cc(-c2cnco2)cc(N2C[C@H]3C[C@H]3C2)c1.
What is the InChIKey of 5-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1,3-oxazole?
The InChIKey is CCNHKWPDUBTCJE-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H14N2O/c1-2-10(14-6-15-9-17-14)5-13(3-1)16-7-11-4-12(11)8-16/h1-3,5-6,9,11-12H,4,7-8H2/t11-,12+.
What are the key properties of 5-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1,3-oxazole?
5-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1,3-oxazole has a molecular weight of 226.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 142422543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).