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

C10H13NO4 — CID 10036049

IUPAC[(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate
SMILESCCC(=O)OCN1C(=O)[C@@H]2C(OC)=C[C@@H]21
InChIInChI=1S/C10H13NO4/c1-3-8(12)15-5-11-6-4-7(14-2)9(6)10(11)13/h4,6,9H,3,5H2,1-2H3/t6-,9-/m0/s1
InChIKeyLZJBICIEALEQOD-RCOVLWMOSA-N
MW211.22 g/mol
LogP0.27
Rot. Bonds4

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

[(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate (PubChem CID 10036049) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is [(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate
PubChem CID10036049
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name[(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate
SMILESCCC(=O)OCN1C(=O)[C@@H]2C(OC)=C[C@@H]21
InChIInChI=1S/C10H13NO4/c1-3-8(12)15-5-11-6-4-7(14-2)9(6)10(11)13/h4,6,9H,3,5H2,1-2H3/t6-,9-/m0/s1
InChIKeyLZJBICIEALEQOD-RCOVLWMOSA-N
XLogP0.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.27
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 propanoate with MolForge

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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
[(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate
CID 10420230
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
(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 propanoate?
The IUPAC name of [(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate (CID 10036049) is [(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate.
What is the SMILES notation for [(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate?
The canonical SMILES for [(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate is CCC(=O)OCN1C(=O)[C@@H]2C(OC)=C[C@@H]21.
What is the InChIKey of [(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate?
The InChIKey is LZJBICIEALEQOD-RCOVLWMOSA-N. The full InChI is InChI=1S/C10H13NO4/c1-3-8(12)15-5-11-6-4-7(14-2)9(6)10(11)13/h4,6,9H,3,5H2,1-2H3/t6-,9-/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 propanoate?
[(1S,4S)-5-methoxy-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl propanoate has a molecular weight of 211.22 g/mol, XLogP of 0.27, 4 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 propanoate is sourced from PubChem (CID 10036049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).