cis-(1R,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C11H15FO4 — CID 13041481

IUPACcis-(1R,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)/C(F)=C/[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H15FO4/c1-4-16-10(15)7(12)5-6-8(9(13)14)11(6,2)3/h5-6,8H,4H2,1-3H3,(H,13,14)/b7-5-/t6-,8+/m1/s1
InChIKeyGNACAIQZXUOEEU-BQHCTPAVSA-N
MW230.23 g/mol
LogP1.76
Rot. Bonds4

About cis-(1R,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 13041481) has the molecular formula C11H15FO4 and a molecular weight of 230.23 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID13041481
Molecular FormulaC11H15FO4
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Namecis-(1R,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)/C(F)=C/[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H15FO4/c1-4-16-10(15)7(12)5-6-8(9(13)14)11(6,2)3/h5-6,8H,4H2,1-3H3,(H,13,14)/b7-5-/t6-,8+/m1/s1
InChIKeyGNACAIQZXUOEEU-BQHCTPAVSA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.76
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

Cyclopropanecarboxylic acid, 3-[2-(methoxycarbonyl)-1-propenyl)-2,2-dimethyl-
CID 5369966
trans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23650738
(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
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
cis-(1R,3S)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13649739

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 13041481) is cis-(1R,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCOC(=O)/C(F)=C/[C@@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GNACAIQZXUOEEU-BQHCTPAVSA-N. The full InChI is InChI=1S/C11H15FO4/c1-4-16-10(15)7(12)5-6-8(9(13)14)11(6,2)3/h5-6,8H,4H2,1-3H3,(H,13,14)/b7-5-/t6-,8+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 230.23 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 13041481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).