cis-methyl (1R,2R)-2-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluorocyclopropane-1-carboxylate

C12H17FO6 — CID 129214217

IUPACcis-methyl (1R,2R)-2-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluorocyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(F)C[C@@]1(OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H17FO6/c1-7(14)18-12(6-11(12,13)9(15)16-4)8-5-17-10(2,3)19-8/h8H,5-6H2,1-4H3/t8-,11+,12-/m1/s1
InChIKeyOPNTVYUUKDUAGJ-JFUSQASVSA-N
MW276.26 g/mol
LogP0.72
Rot. Bonds3

About cis-methyl (1R,2R)-2-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluorocyclopropane-1-carboxylate

cis-methyl (1R,2R)-2-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluorocyclopropane-1-carboxylate (PubChem CID 129214217) has the molecular formula C12H17FO6 and a molecular weight of 276.26 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluorocyclopropane-1-carboxylate
PubChem CID129214217
Molecular FormulaC12H17FO6
Molecular Weight276.26 g/mol
Exact Mass276.10
IUPAC Namecis-methyl (1R,2R)-2-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluorocyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(F)C[C@@]1(OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H17FO6/c1-7(14)18-12(6-11(12,13)9(15)16-4)8-5-17-10(2,3)19-8/h8H,5-6H2,1-4H3/t8-,11+,12-/m1/s1
InChIKeyOPNTVYUUKDUAGJ-JFUSQASVSA-N
XLogP0.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluorocyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluorocyclopropane-1-carboxylate (CID 129214217) is cis-methyl (1R,2R)-2-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluorocyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluorocyclopropane-1-carboxylate is COC(=O)[C@@]1(F)C[C@@]1(OC(C)=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of cis-methyl (1R,2R)-2-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluorocyclopropane-1-carboxylate?
The InChIKey is OPNTVYUUKDUAGJ-JFUSQASVSA-N. The full InChI is InChI=1S/C12H17FO6/c1-7(14)18-12(6-11(12,13)9(15)16-4)8-5-17-10(2,3)19-8/h8H,5-6H2,1-4H3/t8-,11+,12-/m1/s1.
What are the key properties of cis-methyl (1R,2R)-2-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluorocyclopropane-1-carboxylate?
cis-methyl (1R,2R)-2-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluorocyclopropane-1-carboxylate has a molecular weight of 276.26 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 129214217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).