ethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate

C13H17NO3 — CID 138979865

IUPACethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate
SMILESC=C[C@H]1C[C@@H](/C=C/C(=O)OCC)[C@@H]2NC(=O)[C@@H]21
InChIInChI=1S/C13H17NO3/c1-3-8-7-9(5-6-10(15)17-4-2)12-11(8)13(16)14-12/h3,5-6,8-9,11-12H,1,4,7H2,2H3,(H,14,16)/b6-5+/t8-,9+,11+,12-/m0/s1
InChIKeyLWIWXENDXVNYEQ-MMTPTDTPSA-N
MW235.28 g/mol
LogP1.04
Rot. Bonds4

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

ethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate (PubChem CID 138979865) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate
PubChem CID138979865
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate
SMILESC=C[C@H]1C[C@@H](/C=C/C(=O)OCC)[C@@H]2NC(=O)[C@@H]21
InChIInChI=1S/C13H17NO3/c1-3-8-7-9(5-6-10(15)17-4-2)12-11(8)13(16)14-12/h3,5-6,8-9,11-12H,1,4,7H2,2H3,(H,14,16)/b6-5+/t8-,9+,11+,12-/m0/s1
InChIKeyLWIWXENDXVNYEQ-MMTPTDTPSA-N
XLogP1.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794
2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 70577811
ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate
CID 54492673
ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylate
CID 123260904
ethyl (E)-3-[(2S)-2-hydroxycyclopentyl]prop-2-enoate
CID 132522889
3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate
CID 67103551
ethyl (E)-3-[(4R,5R)-5-methyl-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11063436
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
ethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
CID 162414542
ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate
CID 12020426
ethyl (E)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916277

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate (CID 138979865) is ethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate is C=C[C@H]1C[C@@H](/C=C/C(=O)OCC)[C@@H]2NC(=O)[C@@H]21.
What is the InChIKey of ethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate?
The InChIKey is LWIWXENDXVNYEQ-MMTPTDTPSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-8-7-9(5-6-10(15)17-4-2)12-11(8)13(16)14-12/h3,5-6,8-9,11-12H,1,4,7H2,2H3,(H,14,16)/b6-5+/t8-,9+,11+,12-/m0/s1.
What are the key properties of ethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate?
ethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate has a molecular weight of 235.28 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate is sourced from PubChem (CID 138979865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).