(1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide

C13H16N2O6 — CID 56664897

IUPAC(1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1ccccc1)N1[C@@H]2OC[C@]1(O)[C@@H](O)[C@@H](O)[C@H]2O
InChIInChI=1S/C13H16N2O6/c16-8-9(17)11-15(13(20,6-21-11)10(8)18)12(19)14-7-4-2-1-3-5-7/h1-5,8-11,16-18,20H,6H2,(H,14,19)/t8-,9+,10-,11+,13-/m0/s1
InChIKeyNGBUCBLJUCOMCT-UGCHFJIKSA-N
MW296.28 g/mol
LogP-1.34
Rot. Bonds1

About (1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide

(1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 56664897) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID56664897
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name(1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1ccccc1)N1[C@@H]2OC[C@]1(O)[C@@H](O)[C@@H](O)[C@H]2O
InChIInChI=1S/C13H16N2O6/c16-8-9(17)11-15(13(20,6-21-11)10(8)18)12(19)14-7-4-2-1-3-5-7/h1-5,8-11,16-18,20H,6H2,(H,14,19)/t8-,9+,10-,11+,13-/m0/s1
InChIKeyNGBUCBLJUCOMCT-UGCHFJIKSA-N
XLogP-1.34
TPSA122.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 56664897) is (1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide is O=C(Nc1ccccc1)N1[C@@H]2OC[C@]1(O)[C@@H](O)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is NGBUCBLJUCOMCT-UGCHFJIKSA-N. The full InChI is InChI=1S/C13H16N2O6/c16-8-9(17)11-15(13(20,6-21-11)10(8)18)12(19)14-7-4-2-1-3-5-7/h1-5,8-11,16-18,20H,6H2,(H,14,19)/t8-,9+,10-,11+,13-/m0/s1.
What are the key properties of (1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 296.28 g/mol, XLogP of -1.34, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 56664897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).