ethyl (E)-3-[(1S,3R)-3-carbonochloridoyl-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate

C11H14ClFO3 — CID 15017051

IUPACethyl (E)-3-[(1S,3R)-3-carbonochloridoyl-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate
SMILESCCOC(=O)/C(F)=C\[C@H]1[C@@H](C(=O)Cl)C1(C)C
InChIInChI=1S/C11H14ClFO3/c1-4-16-10(15)7(13)5-6-8(9(12)14)11(6,2)3/h5-6,8H,4H2,1-3H3/b7-5+/t6-,8-/m0/s1
InChIKeyZKRMSPZTQLLZLG-MMIQFEHNSA-N
MW248.68 g/mol
LogP2.44
Rot. Bonds4

About ethyl (E)-3-[(1S,3R)-3-carbonochloridoyl-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate

ethyl (E)-3-[(1S,3R)-3-carbonochloridoyl-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate (PubChem CID 15017051) has the molecular formula C11H14ClFO3 and a molecular weight of 248.68 g/mol. Its IUPAC name is ethyl (E)-3-[(1S,3R)-3-carbonochloridoyl-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1S,3R)-3-carbonochloridoyl-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate
PubChem CID15017051
Molecular FormulaC11H14ClFO3
Molecular Weight248.68 g/mol
Exact Mass248.06
IUPAC Nameethyl (E)-3-[(1S,3R)-3-carbonochloridoyl-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate
SMILESCCOC(=O)/C(F)=C\[C@H]1[C@@H](C(=O)Cl)C1(C)C
InChIInChI=1S/C11H14ClFO3/c1-4-16-10(15)7(13)5-6-8(9(12)14)11(6,2)3/h5-6,8H,4H2,1-3H3/b7-5+/t6-,8-/m0/s1
InChIKeyZKRMSPZTQLLZLG-MMIQFEHNSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.68
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23078061
ethyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 139939004
3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 19907288
trans-ethyl (1R,3S)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 95387021
trans-[4-(2-chloroprop-2-enyl)-2,3-dihydro-1H-inden-1-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54214178
3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 11983901
ethyl (E)-2-fluorobut-2-enoate
CID 15594785
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 154207375
cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141188505
(1R)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 68935699
cis-(1R,3S)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67894218

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1S,3R)-3-carbonochloridoyl-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1S,3R)-3-carbonochloridoyl-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate (CID 15017051) is ethyl (E)-3-[(1S,3R)-3-carbonochloridoyl-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1S,3R)-3-carbonochloridoyl-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1S,3R)-3-carbonochloridoyl-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate is CCOC(=O)/C(F)=C\[C@H]1[C@@H](C(=O)Cl)C1(C)C.
What is the InChIKey of ethyl (E)-3-[(1S,3R)-3-carbonochloridoyl-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate?
The InChIKey is ZKRMSPZTQLLZLG-MMIQFEHNSA-N. The full InChI is InChI=1S/C11H14ClFO3/c1-4-16-10(15)7(13)5-6-8(9(12)14)11(6,2)3/h5-6,8H,4H2,1-3H3/b7-5+/t6-,8-/m0/s1.
What are the key properties of ethyl (E)-3-[(1S,3R)-3-carbonochloridoyl-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate?
ethyl (E)-3-[(1S,3R)-3-carbonochloridoyl-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate has a molecular weight of 248.68 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1S,3R)-3-carbonochloridoyl-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate is sourced from PubChem (CID 15017051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).