(4S,5S)-4-(2,3-dimethylphenoxy)-6-oxa-1-azabicyclo[3.2.1]octan-7-one

C14H17NO3 — CID 24900755

IUPAC(4S,5S)-4-(2,3-dimethylphenoxy)-6-oxa-1-azabicyclo[3.2.1]octan-7-one
SMILESCc1cccc(O[C@H]2CCN3C[C@@H]2OC3=O)c1C
InChIInChI=1S/C14H17NO3/c1-9-4-3-5-11(10(9)2)17-12-6-7-15-8-13(12)18-14(15)16/h3-5,12-13H,6-8H2,1-2H3/t12-,13-/m0/s1
InChIKeySIIJWJNEODXHNY-STQMWFEESA-N
MW247.29 g/mol
LogP2.28
Rot. Bonds2

About (4S,5S)-4-(2,3-dimethylphenoxy)-6-oxa-1-azabicyclo[3.2.1]octan-7-one

(4S,5S)-4-(2,3-dimethylphenoxy)-6-oxa-1-azabicyclo[3.2.1]octan-7-one (PubChem CID 24900755) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (4S,5S)-4-(2,3-dimethylphenoxy)-6-oxa-1-azabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(4S,5S)-4-(2,3-dimethylphenoxy)-6-oxa-1-azabicyclo[3.2.1]octan-7-one
PubChem CID24900755
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(4S,5S)-4-(2,3-dimethylphenoxy)-6-oxa-1-azabicyclo[3.2.1]octan-7-one
SMILESCc1cccc(O[C@H]2CCN3C[C@@H]2OC3=O)c1C
InChIInChI=1S/C14H17NO3/c1-9-4-3-5-11(10(9)2)17-12-6-7-15-8-13(12)18-14(15)16/h3-5,12-13H,6-8H2,1-2H3/t12-,13-/m0/s1
InChIKeySIIJWJNEODXHNY-STQMWFEESA-N
XLogP2.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(2,3-dimethylphenoxy)-6-oxa-1-azabicyclo[3.2.1]octan-7-one?
The IUPAC name of (4S,5S)-4-(2,3-dimethylphenoxy)-6-oxa-1-azabicyclo[3.2.1]octan-7-one (CID 24900755) is (4S,5S)-4-(2,3-dimethylphenoxy)-6-oxa-1-azabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (4S,5S)-4-(2,3-dimethylphenoxy)-6-oxa-1-azabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (4S,5S)-4-(2,3-dimethylphenoxy)-6-oxa-1-azabicyclo[3.2.1]octan-7-one is Cc1cccc(O[C@H]2CCN3C[C@@H]2OC3=O)c1C.
What is the InChIKey of (4S,5S)-4-(2,3-dimethylphenoxy)-6-oxa-1-azabicyclo[3.2.1]octan-7-one?
The InChIKey is SIIJWJNEODXHNY-STQMWFEESA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-4-3-5-11(10(9)2)17-12-6-7-15-8-13(12)18-14(15)16/h3-5,12-13H,6-8H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (4S,5S)-4-(2,3-dimethylphenoxy)-6-oxa-1-azabicyclo[3.2.1]octan-7-one?
(4S,5S)-4-(2,3-dimethylphenoxy)-6-oxa-1-azabicyclo[3.2.1]octan-7-one has a molecular weight of 247.29 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(2,3-dimethylphenoxy)-6-oxa-1-azabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 24900755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).