(2S,3S,5R,6R)-6-(1-ethoxyethyl)-2-(hydroxymethyl)-3-phenylmethoxy-1-azabicyclo[3.2.0]heptan-7-one

C18H25NO4 — CID 90180940

IUPAC(2S,3S,5R,6R)-6-(1-ethoxyethyl)-2-(hydroxymethyl)-3-phenylmethoxy-1-azabicyclo[3.2.0]heptan-7-one
SMILESCCOC(C)[C@@H]1C(=O)N2[C@@H]1C[C@H](OCc1ccccc1)[C@@H]2CO
InChIInChI=1S/C18H25NO4/c1-3-22-12(2)17-14-9-16(15(10-20)19(14)18(17)21)23-11-13-7-5-4-6-8-13/h4-8,12,14-17,20H,3,9-11H2,1-2H3/t12?,14-,15+,16+,17+/m1/s1
InChIKeyXUAREKRWILRBGY-ITGMQTRRSA-N
MW319.40 g/mol
LogP1.59
Rot. Bonds7

About (2S,3S,5R,6R)-6-(1-ethoxyethyl)-2-(hydroxymethyl)-3-phenylmethoxy-1-azabicyclo[3.2.0]heptan-7-one

(2S,3S,5R,6R)-6-(1-ethoxyethyl)-2-(hydroxymethyl)-3-phenylmethoxy-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 90180940) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2S,3S,5R,6R)-6-(1-ethoxyethyl)-2-(hydroxymethyl)-3-phenylmethoxy-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(2S,3S,5R,6R)-6-(1-ethoxyethyl)-2-(hydroxymethyl)-3-phenylmethoxy-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID90180940
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(2S,3S,5R,6R)-6-(1-ethoxyethyl)-2-(hydroxymethyl)-3-phenylmethoxy-1-azabicyclo[3.2.0]heptan-7-one
SMILESCCOC(C)[C@@H]1C(=O)N2[C@@H]1C[C@H](OCc1ccccc1)[C@@H]2CO
InChIInChI=1S/C18H25NO4/c1-3-22-12(2)17-14-9-16(15(10-20)19(14)18(17)21)23-11-13-7-5-4-6-8-13/h4-8,12,14-17,20H,3,9-11H2,1-2H3/t12?,14-,15+,16+,17+/m1/s1
InChIKeyXUAREKRWILRBGY-ITGMQTRRSA-N
XLogP1.59
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6R)-6-(1-ethoxyethyl)-2-(hydroxymethyl)-3-phenylmethoxy-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (2S,3S,5R,6R)-6-(1-ethoxyethyl)-2-(hydroxymethyl)-3-phenylmethoxy-1-azabicyclo[3.2.0]heptan-7-one (CID 90180940) is (2S,3S,5R,6R)-6-(1-ethoxyethyl)-2-(hydroxymethyl)-3-phenylmethoxy-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (2S,3S,5R,6R)-6-(1-ethoxyethyl)-2-(hydroxymethyl)-3-phenylmethoxy-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (2S,3S,5R,6R)-6-(1-ethoxyethyl)-2-(hydroxymethyl)-3-phenylmethoxy-1-azabicyclo[3.2.0]heptan-7-one is CCOC(C)[C@@H]1C(=O)N2[C@@H]1C[C@H](OCc1ccccc1)[C@@H]2CO.
What is the InChIKey of (2S,3S,5R,6R)-6-(1-ethoxyethyl)-2-(hydroxymethyl)-3-phenylmethoxy-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is XUAREKRWILRBGY-ITGMQTRRSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-22-12(2)17-14-9-16(15(10-20)19(14)18(17)21)23-11-13-7-5-4-6-8-13/h4-8,12,14-17,20H,3,9-11H2,1-2H3/t12?,14-,15+,16+,17+/m1/s1.
What are the key properties of (2S,3S,5R,6R)-6-(1-ethoxyethyl)-2-(hydroxymethyl)-3-phenylmethoxy-1-azabicyclo[3.2.0]heptan-7-one?
(2S,3S,5R,6R)-6-(1-ethoxyethyl)-2-(hydroxymethyl)-3-phenylmethoxy-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 319.40 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6R)-6-(1-ethoxyethyl)-2-(hydroxymethyl)-3-phenylmethoxy-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 90180940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).