methyl (E)-7-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]hept-2-enoate

C13H19NO3 — CID 177498761

IUPACmethyl (E)-7-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]hept-2-enoate
SMILESC=C[C@@H]1NC(=O)[C@@H]1CCCC/C=C/C(=O)OC
InChIInChI=1S/C13H19NO3/c1-3-11-10(13(16)14-11)8-6-4-5-7-9-12(15)17-2/h3,7,9-11H,1,4-6,8H2,2H3,(H,14,16)/b9-7+/t10-,11+/m1/s1
InChIKeyHSKNDDQKCAQADM-HDNGXNTCSA-N
MW237.30 g/mol
LogP1.58
Rot. Bonds7

About methyl (E)-7-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]hept-2-enoate

methyl (E)-7-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]hept-2-enoate (PubChem CID 177498761) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl (E)-7-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]hept-2-enoate
PubChem CID177498761
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl (E)-7-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]hept-2-enoate
SMILESC=C[C@@H]1NC(=O)[C@@H]1CCCC/C=C/C(=O)OC
InChIInChI=1S/C13H19NO3/c1-3-11-10(13(16)14-11)8-6-4-5-7-9-12(15)17-2/h3,7,9-11H,1,4-6,8H2,2H3,(H,14,16)/b9-7+/t10-,11+/m1/s1
InChIKeyHSKNDDQKCAQADM-HDNGXNTCSA-N
XLogP1.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-7-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]hept-2-enoate?
The IUPAC name of methyl (E)-7-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]hept-2-enoate (CID 177498761) is methyl (E)-7-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]hept-2-enoate.
What is the SMILES notation for methyl (E)-7-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]hept-2-enoate?
The canonical SMILES for methyl (E)-7-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]hept-2-enoate is C=C[C@@H]1NC(=O)[C@@H]1CCCC/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-7-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]hept-2-enoate?
The InChIKey is HSKNDDQKCAQADM-HDNGXNTCSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-11-10(13(16)14-11)8-6-4-5-7-9-12(15)17-2/h3,7,9-11H,1,4-6,8H2,2H3,(H,14,16)/b9-7+/t10-,11+/m1/s1.
What are the key properties of methyl (E)-7-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]hept-2-enoate?
methyl (E)-7-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]hept-2-enoate has a molecular weight of 237.30 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]hept-2-enoate is sourced from PubChem (CID 177498761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).