ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate

C16H15NO4 — CID 162351471

IUPACethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C16H15NO4/c1-2-21-13(18)7-8-16(9-10-16)17-14(19)11-5-3-4-6-12(11)15(17)20/h3-8H,2,9-10H2,1H3/b8-7+
InChIKeySXVAKTGZWWLUAI-BQYQJAHWSA-N
MW285.30 g/mol
LogP1.93
Rot. Bonds4

About ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate

ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate (PubChem CID 162351471) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate
PubChem CID162351471
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Nameethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C16H15NO4/c1-2-21-13(18)7-8-16(9-10-16)17-14(19)11-5-3-4-6-12(11)15(17)20/h3-8H,2,9-10H2,1H3/b8-7+
InChIKeySXVAKTGZWWLUAI-BQYQJAHWSA-N
XLogP1.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate
CID 131247502
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate
CID 131730024
2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate
CID 135025625
ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate
CID 54379708
ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate
CID 54598149
butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate
CID 86677371
ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate
CID 11208149
ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate
CID 67044953
ethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate
CID 15371571
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 102164376
ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate
CID 71425400

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate (CID 162351471) is ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate is CCOC(=O)/C=C/C1(N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate?
The InChIKey is SXVAKTGZWWLUAI-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15NO4/c1-2-21-13(18)7-8-16(9-10-16)17-14(19)11-5-3-4-6-12(11)15(17)20/h3-8H,2,9-10H2,1H3/b8-7+.
What are the key properties of ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate?
ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate has a molecular weight of 285.30 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate is sourced from PubChem (CID 162351471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).