ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate

C10H16F2O4 — CID 54040588

IUPACethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H16F2O4/c1-4-14-8(13)10(11,12)5-7-6-15-9(2,3)16-7/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyLMAQJBKCLMEZPY-ZETCQYMHSA-N
MW238.23 g/mol
LogP1.73
Rot. Bonds4

About ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate

ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate (PubChem CID 54040588) has the molecular formula C10H16F2O4 and a molecular weight of 238.23 g/mol. Its IUPAC name is ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate
PubChem CID54040588
Molecular FormulaC10H16F2O4
Molecular Weight238.23 g/mol
Exact Mass238.10
IUPAC Nameethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H16F2O4/c1-4-14-8(13)10(11,12)5-7-6-15-9(2,3)16-7/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyLMAQJBKCLMEZPY-ZETCQYMHSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate (CID 54040588) is ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate is CCOC(=O)C(F)(F)C[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate?
The InChIKey is LMAQJBKCLMEZPY-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16F2O4/c1-4-14-8(13)10(11,12)5-7-6-15-9(2,3)16-7/h7H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate?
ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate has a molecular weight of 238.23 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropanoate is sourced from PubChem (CID 54040588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).