methyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate

C13H17NO3 — CID 10561730

IUPACmethyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1[C@@H](C)[C@@H]2C(=O)N(C)C=C[C@H]12
InChIInChI=1S/C13H17NO3/c1-8-9(4-5-11(15)17-3)10-6-7-14(2)13(16)12(8)10/h4-10,12H,1-3H3/b5-4+/t8-,9-,10-,12+/m1/s1
InChIKeyHXJLWCWNGNLKTR-AXMXVKNLSA-N
MW235.28 g/mol
LogP1.20
Rot. Bonds2

About methyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate

methyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate (PubChem CID 10561730) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate
PubChem CID10561730
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1[C@@H](C)[C@@H]2C(=O)N(C)C=C[C@H]12
InChIInChI=1S/C13H17NO3/c1-8-9(4-5-11(15)17-3)10-6-7-14(2)13(16)12(8)10/h4-10,12H,1-3H3/b5-4+/t8-,9-,10-,12+/m1/s1
InChIKeyHXJLWCWNGNLKTR-AXMXVKNLSA-N
XLogP1.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate with MolForge

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Related Compounds

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CID 160615105
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate (CID 10561730) is methyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1[C@@H](C)[C@@H]2C(=O)N(C)C=C[C@H]12.
What is the InChIKey of methyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate?
The InChIKey is HXJLWCWNGNLKTR-AXMXVKNLSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-9(4-5-11(15)17-3)10-6-7-14(2)13(16)12(8)10/h4-10,12H,1-3H3/b5-4+/t8-,9-,10-,12+/m1/s1.
What are the key properties of methyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate?
methyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate has a molecular weight of 235.28 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate is sourced from PubChem (CID 10561730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).