[(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate

C12H13FO3 — CID 155905212

IUPAC[(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate
SMILESO=C(OC[C@]1(F)C[C@H]1CO)c1ccccc1
InChIInChI=1S/C12H13FO3/c13-12(6-10(12)7-14)8-16-11(15)9-4-2-1-3-5-9/h1-5,10,14H,6-8H2/t10-,12+/m0/s1
InChIKeyZZDXSBNNCGWDFZ-CMPLNLGQSA-N
MW224.23 g/mol
LogP1.56
Rot. Bonds4

About [(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate

[(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate (PubChem CID 155905212) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is [(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate
PubChem CID155905212
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name[(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate
SMILESO=C(OC[C@]1(F)C[C@H]1CO)c1ccccc1
InChIInChI=1S/C12H13FO3/c13-12(6-10(12)7-14)8-16-11(15)9-4-2-1-3-5-9/h1-5,10,14H,6-8H2/t10-,12+/m0/s1
InChIKeyZZDXSBNNCGWDFZ-CMPLNLGQSA-N
XLogP1.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate
CID 142743872
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698
[(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate
CID 121350894
[(1R,2R)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl acetate
CID 126689438
[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
CID 59792406
(1-methylcyclopropyl)methyl benzoate
CID 10465127
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
potassium hydroxymethyl benzoate
CID 22993318
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321
methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
CID 12031311

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate?
The IUPAC name of [(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate (CID 155905212) is [(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate.
What is the SMILES notation for [(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate?
The canonical SMILES for [(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate is O=C(OC[C@]1(F)C[C@H]1CO)c1ccccc1.
What is the InChIKey of [(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate?
The InChIKey is ZZDXSBNNCGWDFZ-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H13FO3/c13-12(6-10(12)7-14)8-16-11(15)9-4-2-1-3-5-9/h1-5,10,14H,6-8H2/t10-,12+/m0/s1.
What are the key properties of [(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate?
[(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate has a molecular weight of 224.23 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate is sourced from PubChem (CID 155905212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).