trans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C12H17FO4 — CID 23650738

IUPACtrans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)/C(F)=C/[C@@H]1[C@H](C(=O)OC)C1(C)C
InChIInChI=1S/C12H17FO4/c1-5-17-10(14)8(13)6-7-9(11(15)16-4)12(7,2)3/h6-7,9H,5H2,1-4H3/b8-6-/t7-,9-/m1/s1
InChIKeyOZGWSURBPANSIX-IDJYNPRVSA-N
MW244.26 g/mol
LogP1.85
Rot. Bonds4

About trans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 23650738) has the molecular formula C12H17FO4 and a molecular weight of 244.26 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID23650738
Molecular FormulaC12H17FO4
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Nametrans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)/C(F)=C/[C@@H]1[C@H](C(=O)OC)C1(C)C
InChIInChI=1S/C12H17FO4/c1-5-17-10(14)8(13)6-7-9(11(15)16-4)12(7,2)3/h6-7,9H,5H2,1-4H3/b8-6-/t7-,9-/m1/s1
InChIKeyOZGWSURBPANSIX-IDJYNPRVSA-N
XLogP1.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cyclopropanecarboxylic acid, 3-[2-(methoxycarbonyl)-1-propenyl)-2,2-dimethyl-
CID 5369966
(2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropyl)methyl (e)-2-methyl-2-butenoate
CID 132279410
(1R,cis) 2,2-dimethyl-3(Z)-[2-fluoro-2-ethoxycarbonyl-ethenyl]-cyclopropane-1-carboxylic acid
CID 11128112
3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041479
(1R)-cis-2,2-dimethyl-3-((E)-3-ethoxy-2-fluoro-3-oxo-1-propenyl)-cyclopropanecarboxylic acid
CID 13041480
(1R,trans) 2,2-dimethyl-3(Z)-[2-fluoro-3-oxo-3-ethoxy-propenyl]-cyclopropane-1-carboxylic acid
CID 13041481
3-[(Z)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13372596
(1R,cis,E) 2,2-dimethyl-3-[2-fluoro-3-oxo-3-(1,1-dimethyl-ethoxy)-1-propenyl]-cyclopropane carboxylic acid
CID 13372597
2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 13390084
(1R,cis)2,2-dimethyl-3-[(Z)3-oxo-3-(2,2,2-trifluoroethoxy)-1-propenyl]-cyclopropane-carboxylic acid
CID 13390085
3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13649737
(1R,cis,E) 2,2-dimethyl-3-(2-fluoro-3-oxo-3-methoxy-1-propenyl)-cyclopropane carboxylic acid
CID 13649738

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 23650738) is trans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)/C(F)=C/[C@@H]1[C@H](C(=O)OC)C1(C)C.
What is the InChIKey of trans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is OZGWSURBPANSIX-IDJYNPRVSA-N. The full InChI is InChI=1S/C12H17FO4/c1-5-17-10(14)8(13)6-7-9(11(15)16-4)12(7,2)3/h6-7,9H,5H2,1-4H3/b8-6-/t7-,9-/m1/s1.
What are the key properties of trans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 244.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 23650738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).