(1S,4S)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one

C6H7NO2 — CID 55286278

IUPAC(1S,4S)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCOC1=C[C@@H]2NC(=O)[C@H]12
InChIInChI=1S/C6H7NO2/c1-9-4-2-3-5(4)6(8)7-3/h2-3,5H,1H3,(H,7,8)/t3-,5-/m0/s1
InChIKeyLMEZAKPJWZMLQK-UCORVYFPSA-N
MW125.13 g/mol
LogP-0.36
Rot. Bonds1

About (1S,4S)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one

(1S,4S)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one (PubChem CID 55286278) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is (1S,4S)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one.

Molecular Properties

Compound Name(1S,4S)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
PubChem CID55286278
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name(1S,4S)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCOC1=C[C@@H]2NC(=O)[C@H]12
InChIInChI=1S/C6H7NO2/c1-9-4-2-3-5(4)6(8)7-3/h2-3,5H,1H3,(H,7,8)/t3-,5-/m0/s1
InChIKeyLMEZAKPJWZMLQK-UCORVYFPSA-N
XLogP-0.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 15182086
(3-Oxo-2-azabicyclo[2.2.0]hex-5-en-5-yl) acetate
CID 13163113
(1S,4S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 9989455
(1R,4R)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 10351899
5-Methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12631333
(1R,4R)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12631334
5-Prop-2-enoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12678719
(1S,2S,6S)-2-methyl-3-oxa-7-azabicyclo[4.2.0]oct-4-en-8-one
CID 14261380
(1S)-2-(Hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 45090937
(1R)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 45090938
(1R,4R)-2-butyl-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 100961466

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one?
The IUPAC name of (1S,4S)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one (CID 55286278) is (1S,4S)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one.
What is the SMILES notation for (1S,4S)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one?
The canonical SMILES for (1S,4S)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one is COC1=C[C@@H]2NC(=O)[C@H]12.
What is the InChIKey of (1S,4S)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one?
The InChIKey is LMEZAKPJWZMLQK-UCORVYFPSA-N. The full InChI is InChI=1S/C6H7NO2/c1-9-4-2-3-5(4)6(8)7-3/h2-3,5H,1H3,(H,7,8)/t3-,5-/m0/s1.
What are the key properties of (1S,4S)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one?
(1S,4S)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one has a molecular weight of 125.13 g/mol, XLogP of -0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one is sourced from PubChem (CID 55286278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).