trans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate

C15H15FO3 — CID 10539395

IUPACtrans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C15H15FO3/c1-2-19-15(18)13-9-12(13)14(17)7-6-10-4-3-5-11(16)8-10/h3-8,12-13H,2,9H2,1H3/b7-6+/t12-,13-/m0/s1
InChIKeyZQIFOOAJHPBWIT-XKZLPGLHSA-N
MW262.28 g/mol
LogP2.61
Rot. Bonds5

About trans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate (PubChem CID 10539395) has the molecular formula C15H15FO3 and a molecular weight of 262.28 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate
PubChem CID10539395
Molecular FormulaC15H15FO3
Molecular Weight262.28 g/mol
Exact Mass262.10
IUPAC Nametrans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C15H15FO3/c1-2-19-15(18)13-9-12(13)14(17)7-6-10-4-3-5-11(16)8-10/h3-8,12-13H,2,9H2,1H3/b7-6+/t12-,13-/m0/s1
InChIKeyZQIFOOAJHPBWIT-XKZLPGLHSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-ethyl (1S,2S)-2-[3-(3-fluorophenyl)propanoyl]cyclopropane-1-carboxylate
CID 10635327
[2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate
CID 92964577
ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate
CID 138543086
(Z)-3-(3-fluorophenyl)-N-methoxy-N-methylprop-2-enamide
CID 97305733
ethyl 2-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 67292186
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230909
ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963
ethyl 4-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2429244
1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate
CID 91727998
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021224

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate (CID 10539395) is trans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1C(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate?
The InChIKey is ZQIFOOAJHPBWIT-XKZLPGLHSA-N. The full InChI is InChI=1S/C15H15FO3/c1-2-19-15(18)13-9-12(13)14(17)7-6-10-4-3-5-11(16)8-10/h3-8,12-13H,2,9H2,1H3/b7-6+/t12-,13-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate has a molecular weight of 262.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 10539395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).