ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate

C8H11NO3 — CID 54492673

IUPACethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate
SMILESCCOC(=O)C=C[C@@H]1CC(=O)N1
InChIInChI=1S/C8H11NO3/c1-2-12-8(11)4-3-6-5-7(10)9-6/h3-4,6H,2,5H2,1H3,(H,9,10)/t6-/m1/s1
InChIKeyXWVRKHHPGIUWBA-ZCFIWIBFSA-N
MW169.18 g/mol
LogP-0.01
Rot. Bonds3

About ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate

ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate (PubChem CID 54492673) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate
PubChem CID54492673
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Nameethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate
SMILESCCOC(=O)C=C[C@@H]1CC(=O)N1
InChIInChI=1S/C8H11NO3/c1-2-12-8(11)4-3-6-5-7(10)9-6/h3-4,6H,2,5H2,1H3,(H,9,10)/t6-/m1/s1
InChIKeyXWVRKHHPGIUWBA-ZCFIWIBFSA-N
XLogP-0.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate
CID 20568744
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
ethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate
CID 138979865
ethyl (E)-3-[(2S)-2-hydroxycyclopentyl]prop-2-enoate
CID 132522889
ethyl 3-pyrrolidin-3-ylprop-2-enoate
CID 54435450
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate
CID 57152833
ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylate
CID 123260904
2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 70577811
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 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate (CID 54492673) is ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate is CCOC(=O)C=C[C@@H]1CC(=O)N1.
What is the InChIKey of ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate?
The InChIKey is XWVRKHHPGIUWBA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-12-8(11)4-3-6-5-7(10)9-6/h3-4,6H,2,5H2,1H3,(H,9,10)/t6-/m1/s1.
What are the key properties of ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate?
ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate has a molecular weight of 169.18 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate is sourced from PubChem (CID 54492673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).