ethyl 2-fluoro-2-[(2S,3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate

C14H21FO4 — CID 11616023

IUPACethyl 2-fluoro-2-[(2S,3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate
SMILESCCOC(=O)C(F)[C@@H]1CCO[C@H]1C1CCCCC1=O
InChIInChI=1S/C14H21FO4/c1-2-18-14(17)12(15)10-7-8-19-13(10)9-5-3-4-6-11(9)16/h9-10,12-13H,2-8H2,1H3/t9?,10-,12?,13-/m0/s1
InChIKeyMRYMIHPLPBSWNL-MZYPSXCRSA-N
MW272.32 g/mol
LogP2.05
Rot. Bonds4

About ethyl 2-fluoro-2-[(2S,3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate

ethyl 2-fluoro-2-[(2S,3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate (PubChem CID 11616023) has the molecular formula C14H21FO4 and a molecular weight of 272.32 g/mol. Its IUPAC name is ethyl 2-fluoro-2-[(2S,3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-[(2S,3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate
PubChem CID11616023
Molecular FormulaC14H21FO4
Molecular Weight272.32 g/mol
Exact Mass272.14
IUPAC Nameethyl 2-fluoro-2-[(2S,3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate
SMILESCCOC(=O)C(F)[C@@H]1CCO[C@H]1C1CCCCC1=O
InChIInChI=1S/C14H21FO4/c1-2-18-14(17)12(15)10-7-8-19-13(10)9-5-3-4-6-11(9)16/h9-10,12-13H,2-8H2,1H3/t9?,10-,12?,13-/m0/s1
InChIKeyMRYMIHPLPBSWNL-MZYPSXCRSA-N
XLogP2.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2(3H)-Furanone, 4,5-dihydro-4-acetyl-5-cyclohexyl-, (E)-
CID 21789892
methyl (2R,3S,5S)-2-(3-methoxy-3-oxopropyl)-5-propyloxolane-3-carboxylate
CID 137640565
[(1R,5R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate
CID 155557347
1-[4-(2-Methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate
CID 58825977
(1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 143220806
1-(a-Tetrahydrofuryl)-2-carboethoxypentan-3-one
CID 129809943
ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate
CID 146161988
Ethyl 2-fluoro-2-[2-(2-oxocyclohexyl)oxolan-3-yl]acetate
CID 45358269
ethyl 2-fluoro-2-[(3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate
CID 102182170
6-Methyl-3-[3-(oxolan-2-yl)propanoyl]oxane-2,4-dione
CID 18638145
Methyl 2-(2-pentyloxolan-3-yl)acetate
CID 54056140
[(1R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate
CID 118881731

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-[(2S,3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate?
The IUPAC name of ethyl 2-fluoro-2-[(2S,3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate (CID 11616023) is ethyl 2-fluoro-2-[(2S,3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate.
What is the SMILES notation for ethyl 2-fluoro-2-[(2S,3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate?
The canonical SMILES for ethyl 2-fluoro-2-[(2S,3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate is CCOC(=O)C(F)[C@@H]1CCO[C@H]1C1CCCCC1=O.
What is the InChIKey of ethyl 2-fluoro-2-[(2S,3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate?
The InChIKey is MRYMIHPLPBSWNL-MZYPSXCRSA-N. The full InChI is InChI=1S/C14H21FO4/c1-2-18-14(17)12(15)10-7-8-19-13(10)9-5-3-4-6-11(9)16/h9-10,12-13H,2-8H2,1H3/t9?,10-,12?,13-/m0/s1.
What are the key properties of ethyl 2-fluoro-2-[(2S,3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate?
ethyl 2-fluoro-2-[(2S,3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate has a molecular weight of 272.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-[(2S,3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate is sourced from PubChem (CID 11616023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).