(4S,5R)-4-phenylmethoxy-6-oxa-1-azabicyclo[3.2.1]octan-7-one

C13H15NO3 — CID 24901100

IUPAC(4S,5R)-4-phenylmethoxy-6-oxa-1-azabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@@H]2CN1CC[C@@H]2OCc1ccccc1
InChIInChI=1S/C13H15NO3/c15-13-14-7-6-11(12(8-14)17-13)16-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m0/s1
InChIKeyCFOTUZHUTFRFQA-NWDGAFQWSA-N
MW233.27 g/mol
LogP1.80
Rot. Bonds3

About (4S,5R)-4-phenylmethoxy-6-oxa-1-azabicyclo[3.2.1]octan-7-one

(4S,5R)-4-phenylmethoxy-6-oxa-1-azabicyclo[3.2.1]octan-7-one (PubChem CID 24901100) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (4S,5R)-4-phenylmethoxy-6-oxa-1-azabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(4S,5R)-4-phenylmethoxy-6-oxa-1-azabicyclo[3.2.1]octan-7-one
PubChem CID24901100
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(4S,5R)-4-phenylmethoxy-6-oxa-1-azabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@@H]2CN1CC[C@@H]2OCc1ccccc1
InChIInChI=1S/C13H15NO3/c15-13-14-7-6-11(12(8-14)17-13)16-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m0/s1
InChIKeyCFOTUZHUTFRFQA-NWDGAFQWSA-N
XLogP1.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-phenylmethoxy-6-oxa-1-azabicyclo[3.2.1]octan-7-one?
The IUPAC name of (4S,5R)-4-phenylmethoxy-6-oxa-1-azabicyclo[3.2.1]octan-7-one (CID 24901100) is (4S,5R)-4-phenylmethoxy-6-oxa-1-azabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (4S,5R)-4-phenylmethoxy-6-oxa-1-azabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (4S,5R)-4-phenylmethoxy-6-oxa-1-azabicyclo[3.2.1]octan-7-one is O=C1O[C@@H]2CN1CC[C@@H]2OCc1ccccc1.
What is the InChIKey of (4S,5R)-4-phenylmethoxy-6-oxa-1-azabicyclo[3.2.1]octan-7-one?
The InChIKey is CFOTUZHUTFRFQA-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15NO3/c15-13-14-7-6-11(12(8-14)17-13)16-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m0/s1.
What are the key properties of (4S,5R)-4-phenylmethoxy-6-oxa-1-azabicyclo[3.2.1]octan-7-one?
(4S,5R)-4-phenylmethoxy-6-oxa-1-azabicyclo[3.2.1]octan-7-one has a molecular weight of 233.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-phenylmethoxy-6-oxa-1-azabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 24901100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).