methyl 3-[(2R,3S)-2-ethyloxolan-3-yl]-5-fluorobenzoate

C14H17FO3 — CID 164527605

IUPACmethyl 3-[(2R,3S)-2-ethyloxolan-3-yl]-5-fluorobenzoate
SMILESCC[C@H]1OCC[C@H]1c1cc(F)cc(C(=O)OC)c1
InChIInChI=1S/C14H17FO3/c1-3-13-12(4-5-18-13)9-6-10(14(16)17-2)8-11(15)7-9/h6-8,12-13H,3-5H2,1-2H3/t12-,13+/m0/s1
InChIKeyLFTUZONSPMHYII-QWHCGFSZSA-N
MW252.28 g/mol
LogP2.89
Rot. Bonds3

About methyl 3-[(2R,3S)-2-ethyloxolan-3-yl]-5-fluorobenzoate

methyl 3-[(2R,3S)-2-ethyloxolan-3-yl]-5-fluorobenzoate (PubChem CID 164527605) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is methyl 3-[(2R,3S)-2-ethyloxolan-3-yl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3S)-2-ethyloxolan-3-yl]-5-fluorobenzoate
PubChem CID164527605
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Namemethyl 3-[(2R,3S)-2-ethyloxolan-3-yl]-5-fluorobenzoate
SMILESCC[C@H]1OCC[C@H]1c1cc(F)cc(C(=O)OC)c1
InChIInChI=1S/C14H17FO3/c1-3-13-12(4-5-18-13)9-6-10(14(16)17-2)8-11(15)7-9/h6-8,12-13H,3-5H2,1-2H3/t12-,13+/m0/s1
InChIKeyLFTUZONSPMHYII-QWHCGFSZSA-N
XLogP2.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3S)-2-ethyloxolan-3-yl]-5-fluorobenzoate?
The IUPAC name of methyl 3-[(2R,3S)-2-ethyloxolan-3-yl]-5-fluorobenzoate (CID 164527605) is methyl 3-[(2R,3S)-2-ethyloxolan-3-yl]-5-fluorobenzoate.
What is the SMILES notation for methyl 3-[(2R,3S)-2-ethyloxolan-3-yl]-5-fluorobenzoate?
The canonical SMILES for methyl 3-[(2R,3S)-2-ethyloxolan-3-yl]-5-fluorobenzoate is CC[C@H]1OCC[C@H]1c1cc(F)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(2R,3S)-2-ethyloxolan-3-yl]-5-fluorobenzoate?
The InChIKey is LFTUZONSPMHYII-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H17FO3/c1-3-13-12(4-5-18-13)9-6-10(14(16)17-2)8-11(15)7-9/h6-8,12-13H,3-5H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of methyl 3-[(2R,3S)-2-ethyloxolan-3-yl]-5-fluorobenzoate?
methyl 3-[(2R,3S)-2-ethyloxolan-3-yl]-5-fluorobenzoate has a molecular weight of 252.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3S)-2-ethyloxolan-3-yl]-5-fluorobenzoate is sourced from PubChem (CID 164527605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).