(1S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one

C7H9NO3 — CID 45090937

IUPAC(1S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCOC1=C[C@H]2C1C(=O)N2CO
InChIInChI=1S/C7H9NO3/c1-11-5-2-4-6(5)7(10)8(4)3-9/h2,4,6,9H,3H2,1H3/t4-,6?/m0/s1
InChIKeyWFDDOCXSDPRLDN-VKZKZBKNSA-N
MW155.15 g/mol
LogP-0.69
Rot. Bonds2

About (1S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one

(1S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one (PubChem CID 45090937) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is (1S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one.

Molecular Properties

Compound Name(1S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
PubChem CID45090937
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name(1S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCOC1=C[C@H]2C1C(=O)N2CO
InChIInChI=1S/C7H9NO3/c1-11-5-2-4-6(5)7(10)8(4)3-9/h2,4,6,9H,3H2,1H3/t4-,6?/m0/s1
InChIKeyWFDDOCXSDPRLDN-VKZKZBKNSA-N
XLogP-0.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one?
The IUPAC name of (1S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one (CID 45090937) is (1S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one.
What is the SMILES notation for (1S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one?
The canonical SMILES for (1S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one is COC1=C[C@H]2C1C(=O)N2CO.
What is the InChIKey of (1S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one?
The InChIKey is WFDDOCXSDPRLDN-VKZKZBKNSA-N. The full InChI is InChI=1S/C7H9NO3/c1-11-5-2-4-6(5)7(10)8(4)3-9/h2,4,6,9H,3H2,1H3/t4-,6?/m0/s1.
What are the key properties of (1S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one?
(1S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one has a molecular weight of 155.15 g/mol, XLogP of -0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one is sourced from PubChem (CID 45090937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).