methyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate

C14H17NO5 — CID 138980137

IUPACmethyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1C[C@H](/C=C/C(=O)OC)[C@H]2C(=O)N[C@H]21
InChIInChI=1S/C14H17NO5/c1-19-10(16)5-3-8-7-9(4-6-11(17)20-2)13-12(8)14(18)15-13/h3-6,8-9,12-13H,7H2,1-2H3,(H,15,18)/b5-3+,6-4+/t8-,9+,12+,13-/m0/s1
InChIKeyPGDSEIAFHBSQQC-RIZFTGDWSA-N
MW279.29 g/mol
LogP0.20
Rot. Bonds4

About methyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate

methyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate (PubChem CID 138980137) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate
PubChem CID138980137
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1C[C@H](/C=C/C(=O)OC)[C@H]2C(=O)N[C@H]21
InChIInChI=1S/C14H17NO5/c1-19-10(16)5-3-8-7-9(4-6-11(17)20-2)13-12(8)14(18)15-13/h3-6,8-9,12-13H,7H2,1-2H3,(H,15,18)/b5-3+,6-4+/t8-,9+,12+,13-/m0/s1
InChIKeyPGDSEIAFHBSQQC-RIZFTGDWSA-N
XLogP0.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate (CID 138980137) is methyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1C[C@H](/C=C/C(=O)OC)[C@H]2C(=O)N[C@H]21.
What is the InChIKey of methyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate?
The InChIKey is PGDSEIAFHBSQQC-RIZFTGDWSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-10(16)5-3-8-7-9(4-6-11(17)20-2)13-12(8)14(18)15-13/h3-6,8-9,12-13H,7H2,1-2H3,(H,15,18)/b5-3+,6-4+/t8-,9+,12+,13-/m0/s1.
What are the key properties of methyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate?
methyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate has a molecular weight of 279.29 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate is sourced from PubChem (CID 138980137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).