methyl (E)-3-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]prop-2-enoate

C10H13NO3 — CID 101061413

IUPACmethyl (E)-3-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1O[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C10H13NO3/c1-13-10(12)6-7-11-8-2-4-9(14-11)5-3-8/h2,4,6-9H,3,5H2,1H3/b7-6+/t8-,9+/m1/s1
InChIKeyXZAYEOUDIDGOOW-BXELRRQVSA-N
MW195.22 g/mol
LogP1.01
Rot. Bonds2

About methyl (E)-3-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]prop-2-enoate

methyl (E)-3-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]prop-2-enoate (PubChem CID 101061413) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl (E)-3-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]prop-2-enoate
PubChem CID101061413
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl (E)-3-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1O[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C10H13NO3/c1-13-10(12)6-7-11-8-2-4-9(14-11)5-3-8/h2,4,6-9H,3,5H2,1H3/b7-6+/t8-,9+/m1/s1
InChIKeyXZAYEOUDIDGOOW-BXELRRQVSA-N
XLogP1.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]prop-2-enoate (CID 101061413) is methyl (E)-3-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]prop-2-enoate is COC(=O)/C=C/N1O[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of methyl (E)-3-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]prop-2-enoate?
The InChIKey is XZAYEOUDIDGOOW-BXELRRQVSA-N. The full InChI is InChI=1S/C10H13NO3/c1-13-10(12)6-7-11-8-2-4-9(14-11)5-3-8/h2,4,6-9H,3,5H2,1H3/b7-6+/t8-,9+/m1/s1.
What are the key properties of methyl (E)-3-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]prop-2-enoate?
methyl (E)-3-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]prop-2-enoate has a molecular weight of 195.22 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]prop-2-enoate is sourced from PubChem (CID 101061413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).