(1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one

C15H19NO4 — CID 102157035

IUPAC(1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one
SMILESCN1O[C@H]2CC(=O)[C@H](O)[C@H](OCc3ccccc3)[C@@H]1C2
InChIInChI=1S/C15H19NO4/c1-16-12-7-11(20-16)8-13(17)14(18)15(12)19-9-10-5-3-2-4-6-10/h2-6,11-12,14-15,18H,7-9H2,1H3/t11-,12+,14+,15-/m1/s1
InChIKeyYRAPHRSNKJIWEN-PAPYEOQZSA-N
MW277.32 g/mol
LogP0.91
Rot. Bonds3

About (1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one

(1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one (PubChem CID 102157035) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one
PubChem CID102157035
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one
SMILESCN1O[C@H]2CC(=O)[C@H](O)[C@H](OCc3ccccc3)[C@@H]1C2
InChIInChI=1S/C15H19NO4/c1-16-12-7-11(20-16)8-13(17)14(18)15(12)19-9-10-5-3-2-4-6-10/h2-6,11-12,14-15,18H,7-9H2,1H3/t11-,12+,14+,15-/m1/s1
InChIKeyYRAPHRSNKJIWEN-PAPYEOQZSA-N
XLogP0.91
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one with MolForge

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Related Compounds

(2R)-2-[(1R,4S,5R,6S)-5-hydroxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde
CID 11185870
(2R)-2-[(1R,4S,5R,6S)-7-methyl-5-prop-2-enoxy-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde
CID 102014088
(1S,2R,3S,4R,6R)-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-3,4-diol
CID 102157034

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one (CID 102157035) is (1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one is CN1O[C@H]2CC(=O)[C@H](O)[C@H](OCc3ccccc3)[C@@H]1C2.
What is the InChIKey of (1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one?
The InChIKey is YRAPHRSNKJIWEN-PAPYEOQZSA-N. The full InChI is InChI=1S/C15H19NO4/c1-16-12-7-11(20-16)8-13(17)14(18)15(12)19-9-10-5-3-2-4-6-10/h2-6,11-12,14-15,18H,7-9H2,1H3/t11-,12+,14+,15-/m1/s1.
What are the key properties of (1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one?
(1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one has a molecular weight of 277.32 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 102157035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).