cyclopropanecarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate

C15H14BFO6 — CID 140830431

IUPACcyclopropanecarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
SMILESO=C(OCOC(=O)C1CC1)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21
InChIInChI=1S/C15H14BFO6/c17-11-4-3-8-9-5-10(9)16(20)23-13(8)12(11)15(19)22-6-21-14(18)7-1-2-7/h3-4,7,9-10,20H,1-2,5-6H2/t9-,10-/m1/s1
InChIKeyMHZBCLGBMWAGMK-NXEZZACHSA-N
MW320.08 g/mol
LogP1.62
Rot. Bonds4

About cyclopropanecarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate

cyclopropanecarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate (PubChem CID 140830431) has the molecular formula C15H14BFO6 and a molecular weight of 320.08 g/mol. Its IUPAC name is cyclopropanecarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate.

Molecular Properties

Compound Namecyclopropanecarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
PubChem CID140830431
Molecular FormulaC15H14BFO6
Molecular Weight320.08 g/mol
Exact Mass320.09
IUPAC Namecyclopropanecarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
SMILESO=C(OCOC(=O)C1CC1)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21
InChIInChI=1S/C15H14BFO6/c17-11-4-3-8-9-5-10(9)16(20)23-13(8)12(11)15(19)22-6-21-14(18)7-1-2-7/h3-4,7,9-10,20H,1-2,5-6H2/t9-,10-/m1/s1
InChIKeyMHZBCLGBMWAGMK-NXEZZACHSA-N
XLogP1.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.08
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
The IUPAC name of cyclopropanecarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate (CID 140830431) is cyclopropanecarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate.
What is the SMILES notation for cyclopropanecarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
The canonical SMILES for cyclopropanecarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate is O=C(OCOC(=O)C1CC1)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21.
What is the InChIKey of cyclopropanecarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
The InChIKey is MHZBCLGBMWAGMK-NXEZZACHSA-N. The full InChI is InChI=1S/C15H14BFO6/c17-11-4-3-8-9-5-10(9)16(20)23-13(8)12(11)15(19)22-6-21-14(18)7-1-2-7/h3-4,7,9-10,20H,1-2,5-6H2/t9-,10-/m1/s1.
What are the key properties of cyclopropanecarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate?
cyclopropanecarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate has a molecular weight of 320.08 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarbonyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate is sourced from PubChem (CID 140830431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).