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

C15H21NO4 — CID 102157034

IUPAC(1S,2R,3S,4R,6R)-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-3,4-diol
SMILESCN1O[C@H]2C[C@@H](O)[C@H](O)[C@H](OCc3ccccc3)[C@@H]1C2
InChIInChI=1S/C15H21NO4/c1-16-12-7-11(20-16)8-13(17)14(18)15(12)19-9-10-5-3-2-4-6-10/h2-6,11-15,17-18H,7-9H2,1H3/t11-,12+,13-,14+,15-/m1/s1
InChIKeyMRWIGJXGDOFKNE-QKGCVVFFSA-N
MW279.34 g/mol
LogP0.70
Rot. Bonds3

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

(1S,2R,3S,4R,6R)-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-3,4-diol (PubChem CID 102157034) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (1S,2R,3S,4R,6R)-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-3,4-diol.

Molecular Properties

Compound Name(1S,2R,3S,4R,6R)-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-3,4-diol
PubChem CID102157034
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(1S,2R,3S,4R,6R)-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-3,4-diol
SMILESCN1O[C@H]2C[C@@H](O)[C@H](O)[C@H](OCc3ccccc3)[C@@H]1C2
InChIInChI=1S/C15H21NO4/c1-16-12-7-11(20-16)8-13(17)14(18)15(12)19-9-10-5-3-2-4-6-10/h2-6,11-15,17-18H,7-9H2,1H3/t11-,12+,13-,14+,15-/m1/s1
InChIKeyMRWIGJXGDOFKNE-QKGCVVFFSA-N
XLogP0.70
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,6R)-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-3,4-diol?
The IUPAC name of (1S,2R,3S,4R,6R)-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-3,4-diol (CID 102157034) is (1S,2R,3S,4R,6R)-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-3,4-diol.
What is the SMILES notation for (1S,2R,3S,4R,6R)-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-3,4-diol?
The canonical SMILES for (1S,2R,3S,4R,6R)-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-3,4-diol is CN1O[C@H]2C[C@@H](O)[C@H](O)[C@H](OCc3ccccc3)[C@@H]1C2.
What is the InChIKey of (1S,2R,3S,4R,6R)-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-3,4-diol?
The InChIKey is MRWIGJXGDOFKNE-QKGCVVFFSA-N. The full InChI is InChI=1S/C15H21NO4/c1-16-12-7-11(20-16)8-13(17)14(18)15(12)19-9-10-5-3-2-4-6-10/h2-6,11-15,17-18H,7-9H2,1H3/t11-,12+,13-,14+,15-/m1/s1.
What are the key properties of (1S,2R,3S,4R,6R)-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-3,4-diol?
(1S,2R,3S,4R,6R)-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-3,4-diol has a molecular weight of 279.34 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,6R)-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-3,4-diol is sourced from PubChem (CID 102157034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).