[(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate

C9H11NO4 — CID 10420230

IUPAC[(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate
SMILESCOC1=C[C@H]2[C@@H]1C(=O)N2COC(C)=O
InChIInChI=1S/C9H11NO4/c1-5(11)14-4-10-6-3-7(13-2)8(6)9(10)12/h3,6,8H,4H2,1-2H3/t6-,8-/m0/s1
InChIKeyWUKLALCAYNXOAJ-XPUUQOCRSA-N
MW197.19 g/mol
LogP-0.12
Rot. Bonds3

About [(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate

[(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate (PubChem CID 10420230) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is [(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate
PubChem CID10420230
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name[(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate
SMILESCOC1=C[C@H]2[C@@H]1C(=O)N2COC(C)=O
InChIInChI=1S/C9H11NO4/c1-5(11)14-4-10-6-3-7(13-2)8(6)9(10)12/h3,6,8H,4H2,1-2H3/t6-,8-/m0/s1
InChIKeyWUKLALCAYNXOAJ-XPUUQOCRSA-N
XLogP-0.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate
CID 134988208
[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate
CID 10397167
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-2-yl)methyl propanoate
CID 15182088
(1S,4S)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 9989455
[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate
CID 10012540
[(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate
CID 10036049
(1R,4R)-2-(hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 10351899
[(1R,4S)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate
CID 10419797
[(1R,4R)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate
CID 11820455
(5-Methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)methyl propanoate
CID 15182089
(1S)-2-(Hydroxymethyl)-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 45090937

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate?
The IUPAC name of [(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate (CID 10420230) is [(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate.
What is the SMILES notation for [(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate?
The canonical SMILES for [(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate is COC1=C[C@H]2[C@@H]1C(=O)N2COC(C)=O.
What is the InChIKey of [(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate?
The InChIKey is WUKLALCAYNXOAJ-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H11NO4/c1-5(11)14-4-10-6-3-7(13-2)8(6)9(10)12/h3,6,8H,4H2,1-2H3/t6-,8-/m0/s1.
What are the key properties of [(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate?
[(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate has a molecular weight of 197.19 g/mol, XLogP of -0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate is sourced from PubChem (CID 10420230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).