cyclohexyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate

C15H25FO4 — CID 144754201

IUPACcyclohexyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate
SMILESCC1(C)OCC(C[C@](C)(F)C(=O)OC2CCCCC2)O1
InChIInChI=1S/C15H25FO4/c1-14(2)18-10-12(20-14)9-15(3,16)13(17)19-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3/t12?,15-/m0/s1
InChIKeyXHWIPCIHFUTWDG-CVRLYYSRSA-N
MW288.36 g/mol
LogP3.13
Rot. Bonds4

About cyclohexyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate

cyclohexyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate (PubChem CID 144754201) has the molecular formula C15H25FO4 and a molecular weight of 288.36 g/mol. Its IUPAC name is cyclohexyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate
PubChem CID144754201
Molecular FormulaC15H25FO4
Molecular Weight288.36 g/mol
Exact Mass288.17
IUPAC Namecyclohexyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate
SMILESCC1(C)OCC(C[C@](C)(F)C(=O)OC2CCCCC2)O1
InChIInChI=1S/C15H25FO4/c1-14(2)18-10-12(20-14)9-15(3,16)13(17)19-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3/t12?,15-/m0/s1
InChIKeyXHWIPCIHFUTWDG-CVRLYYSRSA-N
XLogP3.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Cyclohexyl 3-(2-methyl-1,3-dioxolan-2-yl)propanoate
CID 243715
ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate
CID 51003259
methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoate
CID 9815651
methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoate
CID 88393909
ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate
CID 89448775
methyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate
CID 89448787
Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoropropanoate
CID 129098110
methyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methyl-3-oxidoperoxypropanoate
CID 140635530
ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-methylpropanoate
CID 141885166
Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate
CID 143289380
ethyl (2R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methylpropanoate
CID 144602734
methyl (2S,3S)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxy-2-methylpropanoate
CID 144690986

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate?
The IUPAC name of cyclohexyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate (CID 144754201) is cyclohexyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate.
What is the SMILES notation for cyclohexyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate?
The canonical SMILES for cyclohexyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate is CC1(C)OCC(C[C@](C)(F)C(=O)OC2CCCCC2)O1.
What is the InChIKey of cyclohexyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate?
The InChIKey is XHWIPCIHFUTWDG-CVRLYYSRSA-N. The full InChI is InChI=1S/C15H25FO4/c1-14(2)18-10-12(20-14)9-15(3,16)13(17)19-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3/t12?,15-/m0/s1.
What are the key properties of cyclohexyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate?
cyclohexyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate has a molecular weight of 288.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate is sourced from PubChem (CID 144754201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).