trans-(1R,2S)-2-(acetyloxymethyl)-1-fluorocyclopropane-1-carboxylic acid

C7H9FO4 — CID 3011502

IUPACtrans-(1R,2S)-2-(acetyloxymethyl)-1-fluorocyclopropane-1-carboxylic acid
SMILESCC(=O)OC[C@@H]1C[C@]1(F)C(=O)O
InChIInChI=1S/C7H9FO4/c1-4(9)12-3-5-2-7(5,8)6(10)11/h5H,2-3H2,1H3,(H,10,11)/t5-,7+/m0/s1
InChIKeyVCHTXODVBJCUJL-CAHLUQPWSA-N
MW176.14 g/mol
LogP0.36
Rot. Bonds3

About trans-(1R,2S)-2-(acetyloxymethyl)-1-fluorocyclopropane-1-carboxylic acid

trans-(1R,2S)-2-(acetyloxymethyl)-1-fluorocyclopropane-1-carboxylic acid (PubChem CID 3011502) has the molecular formula C7H9FO4 and a molecular weight of 176.14 g/mol. Its IUPAC name is trans-(1R,2S)-2-(acetyloxymethyl)-1-fluorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(acetyloxymethyl)-1-fluorocyclopropane-1-carboxylic acid
PubChem CID3011502
Molecular FormulaC7H9FO4
Molecular Weight176.14 g/mol
Exact Mass176.05
IUPAC Nametrans-(1R,2S)-2-(acetyloxymethyl)-1-fluorocyclopropane-1-carboxylic acid
SMILESCC(=O)OC[C@@H]1C[C@]1(F)C(=O)O
InChIInChI=1S/C7H9FO4/c1-4(9)12-3-5-2-7(5,8)6(10)11/h5H,2-3H2,1H3,(H,10,11)/t5-,7+/m0/s1
InChIKeyVCHTXODVBJCUJL-CAHLUQPWSA-N
XLogP0.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(acetyloxymethyl)-1-fluorocyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-(acetyloxymethyl)-1-fluorocyclopropane-1-carboxylic acid (CID 3011502) is trans-(1R,2S)-2-(acetyloxymethyl)-1-fluorocyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-(acetyloxymethyl)-1-fluorocyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-(acetyloxymethyl)-1-fluorocyclopropane-1-carboxylic acid is CC(=O)OC[C@@H]1C[C@]1(F)C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-(acetyloxymethyl)-1-fluorocyclopropane-1-carboxylic acid?
The InChIKey is VCHTXODVBJCUJL-CAHLUQPWSA-N. The full InChI is InChI=1S/C7H9FO4/c1-4(9)12-3-5-2-7(5,8)6(10)11/h5H,2-3H2,1H3,(H,10,11)/t5-,7+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(acetyloxymethyl)-1-fluorocyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-(acetyloxymethyl)-1-fluorocyclopropane-1-carboxylic acid has a molecular weight of 176.14 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(acetyloxymethyl)-1-fluorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 3011502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).