ethyl 2-[(3S,4R)-3-fluorooxan-4-yl]acetate

C9H15FO3 — CID 118074246

IUPACethyl 2-[(3S,4R)-3-fluorooxan-4-yl]acetate
SMILESCCOC(=O)C[C@H]1CCOC[C@H]1F
InChIInChI=1S/C9H15FO3/c1-2-13-9(11)5-7-3-4-12-6-8(7)10/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyYCUPJUWZBXCTGH-HTQZYQBOSA-N
MW190.21 g/mol
LogP1.31
Rot. Bonds3

About ethyl 2-[(3S,4R)-3-fluorooxan-4-yl]acetate

ethyl 2-[(3S,4R)-3-fluorooxan-4-yl]acetate (PubChem CID 118074246) has the molecular formula C9H15FO3 and a molecular weight of 190.21 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-3-fluorooxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R)-3-fluorooxan-4-yl]acetate
PubChem CID118074246
Molecular FormulaC9H15FO3
Molecular Weight190.21 g/mol
Exact Mass190.10
IUPAC Nameethyl 2-[(3S,4R)-3-fluorooxan-4-yl]acetate
SMILESCCOC(=O)C[C@H]1CCOC[C@H]1F
InChIInChI=1S/C9H15FO3/c1-2-13-9(11)5-7-3-4-12-6-8(7)10/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyYCUPJUWZBXCTGH-HTQZYQBOSA-N
XLogP1.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

beta-Methyl-delta-valerolactone
CID 79142
(4r)-4-Methyltetrahydro-2h-pyran-2-one
CID 9920376
(S)-4-Methyltetrahydro-2H-pyran-2-one
CID 11789172
Ethyl tetrahydropyran-4-ylacetate
CID 2773412
Ethyl 2-(oxan-4-yl)propanoate
CID 67078268
4-Ethyltetrahydro-2H-pyran-2-one
CID 10486872
4-(Propan-2-yl)oxan-2-one
CID 12729699
2-Fluoro-2-(oxan-4-yl)acetic acid
CID 81358497
ethyl (1S,5R)-6-fluoro-3-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 134933579
(4S)-4-Ethyloxan-2-one
CID 12279382
Methyl (oxan-4-yl)acetate
CID 46738768
ethyl (2S)-2-(oxan-4-yl)propanoate
CID 96839887

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R)-3-fluorooxan-4-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4R)-3-fluorooxan-4-yl]acetate (CID 118074246) is ethyl 2-[(3S,4R)-3-fluorooxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4R)-3-fluorooxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4R)-3-fluorooxan-4-yl]acetate is CCOC(=O)C[C@H]1CCOC[C@H]1F.
What is the InChIKey of ethyl 2-[(3S,4R)-3-fluorooxan-4-yl]acetate?
The InChIKey is YCUPJUWZBXCTGH-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H15FO3/c1-2-13-9(11)5-7-3-4-12-6-8(7)10/h7-8H,2-6H2,1H3/t7-,8-/m1/s1.
What are the key properties of ethyl 2-[(3S,4R)-3-fluorooxan-4-yl]acetate?
ethyl 2-[(3S,4R)-3-fluorooxan-4-yl]acetate has a molecular weight of 190.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R)-3-fluorooxan-4-yl]acetate is sourced from PubChem (CID 118074246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).